1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid

C48H44Cl2N10O10S4 — CID 87757930

IUPAC1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1.O=C(O)c1ccc2nnn(C3CCN(S(=O)(=O)c4ccc(CNC(=O)c5ccc(Cl)cc5)s4)CC3)c2c1
InChIInChI=1S/2C24H22ClN5O5S2/c25-17-4-1-15(2-5-17)23(31)26-14-19-6-8-22(36-19)37(34,35)29-11-9-18(10-12-29)30-21-7-3-16(24(32)33)13-20(21)27-28-30;25-17-4-1-15(2-5-17)23(31)26-14-19-6-8-22(36-19)37(34,35)29-11-9-18(10-12-29)30-21-13-16(24(32)33)3-7-20(21)27-28-30/h2*1-8,13,18H,9-12,14H2,(H,26,31)(H,32,33)
InChIKeyZKVCQCWQQJZUOB-UHFFFAOYSA-N
MW1120.11 g/mol
LogP7.60
Rot. Bonds14

About 1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid

1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid (PubChem CID 87757930) has the molecular formula C48H44Cl2N10O10S4 and a molecular weight of 1120.11 g/mol. Its IUPAC name is 1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid
PubChem CID87757930
Molecular FormulaC48H44Cl2N10O10S4
Molecular Weight1120.11 g/mol
Exact Mass1118.15
IUPAC Name1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1.O=C(O)c1ccc2nnn(C3CCN(S(=O)(=O)c4ccc(CNC(=O)c5ccc(Cl)cc5)s4)CC3)c2c1
InChIInChI=1S/2C24H22ClN5O5S2/c25-17-4-1-15(2-5-17)23(31)26-14-19-6-8-22(36-19)37(34,35)29-11-9-18(10-12-29)30-21-7-3-16(24(32)33)13-20(21)27-28-30;25-17-4-1-15(2-5-17)23(31)26-14-19-6-8-22(36-19)37(34,35)29-11-9-18(10-12-29)30-21-13-16(24(32)33)3-7-20(21)27-28-30/h2*1-8,13,18H,9-12,14H2,(H,26,31)(H,32,33)
InChIKeyZKVCQCWQQJZUOB-UHFFFAOYSA-N
XLogP7.60
TPSA268.98 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.11
LogP ≤ 57.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 11489846
4-chloro-N-[[5-[4-(4-chloroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 87631975
4-chloro-N-[[5-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 11456259
4-chloro-N-[[5-[4-[[4-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659170
N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 10281216
4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659307
3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 53112330
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
1-cyclopropylbenzotriazole-5-carboxylic acid
CID 10465474
4-chloro-N-[[5-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659190
4-chloro-N-[[5-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 139946128
4-chloro-N-[[5-[4-(2-pyridin-2-ylethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10229722

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid?
The IUPAC name of 1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid (CID 87757930) is 1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1.O=C(O)c1ccc2nnn(C3CCN(S(=O)(=O)c4ccc(CNC(=O)c5ccc(Cl)cc5)s4)CC3)c2c1.
What is the InChIKey of 1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid?
The InChIKey is ZKVCQCWQQJZUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22ClN5O5S2/c25-17-4-1-15(2-5-17)23(31)26-14-19-6-8-22(36-19)37(34,35)29-11-9-18(10-12-29)30-21-7-3-16(24(32)33)13-20(21)27-28-30;25-17-4-1-15(2-5-17)23(31)26-14-19-6-8-22(36-19)37(34,35)29-11-9-18(10-12-29)30-21-13-16(24(32)33)3-7-20(21)27-28-30/h2*1-8,13,18H,9-12,14H2,(H,26,31)(H,32,33).
What are the key properties of 1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid?
1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid has a molecular weight of 1120.11 g/mol, XLogP of 7.60, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 87757930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).