[2-chloro-5-[(1-ethylpiperidin-1-ium-4-yl)carbamoyl]phenyl]sulfonyl-(4-chlorophenyl)azanide

C20H23Cl2N3O3S — CID 36813205

IUPAC[2-chloro-5-[(1-ethylpiperidin-1-ium-4-yl)carbamoyl]phenyl]sulfonyl-(4-chlorophenyl)azanide
SMILESCC[NH+]1CCC(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C20H22Cl2N3O3S/c1-2-25-11-9-16(10-12-25)23-20(26)14-3-8-18(22)19(13-14)29(27,28)24-17-6-4-15(21)5-7-17/h3-8,13,16H,2,9-12H2,1H3,(H,23,26)/q-1/p+1
InChIKeyDPNMRRGQPQFFLB-UHFFFAOYSA-O
MW456.40 g/mol
LogP3.18
Rot. Bonds6

About [2-chloro-5-[(1-ethylpiperidin-1-ium-4-yl)carbamoyl]phenyl]sulfonyl-(4-chlorophenyl)azanide

[2-chloro-5-[(1-ethylpiperidin-1-ium-4-yl)carbamoyl]phenyl]sulfonyl-(4-chlorophenyl)azanide (PubChem CID 36813205) has the molecular formula C20H23Cl2N3O3S and a molecular weight of 456.40 g/mol. Its IUPAC name is [2-chloro-5-[(1-ethylpiperidin-1-ium-4-yl)carbamoyl]phenyl]sulfonyl-(4-chlorophenyl)azanide.

Molecular Properties

Compound Name[2-chloro-5-[(1-ethylpiperidin-1-ium-4-yl)carbamoyl]phenyl]sulfonyl-(4-chlorophenyl)azanide
PubChem CID36813205
Molecular FormulaC20H23Cl2N3O3S
Molecular Weight456.40 g/mol
Exact Mass455.08
IUPAC Name[2-chloro-5-[(1-ethylpiperidin-1-ium-4-yl)carbamoyl]phenyl]sulfonyl-(4-chlorophenyl)azanide
SMILESCC[NH+]1CCC(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C20H22Cl2N3O3S/c1-2-25-11-9-16(10-12-25)23-20(26)14-3-8-18(22)19(13-14)29(27,28)24-17-6-4-15(21)5-7-17/h3-8,13,16H,2,9-12H2,1H3,(H,23,26)/q-1/p+1
InChIKeyDPNMRRGQPQFFLB-UHFFFAOYSA-O
XLogP3.18
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-chloro-5-[(1-ethylpiperidin-1-ium-4-yl)carbamoyl]phenyl]sulfonyl-(4-chlorophenyl)azanide 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-cyclopropyl-3-(methylsulfamoyl)benzamide
CID 9165471
N-(1-ethylpiperidin-1-ium-4-yl)naphthalene-2-carboxamide
CID 9091090
4-chloro-N-cyclopentyl-3-(methylsulfamoyl)benzamide
CID 9213864
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-fluoro-4-methylbenzamide
CID 8934739
4-chloro-N-cyclohexyl-3-methylsulfonylbenzamide
CID 17456227
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide
CID 8590224
N-(1-ethylpiperidin-1-ium-4-yl)-4-phenylbenzamide
CID 9091098
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfanylbenzamide
CID 8590292
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide
CID 8590009
4-chloro-3-piperidin-1-ylsulfonyl-N-(1-propylpiperidin-4-yl)benzamide
CID 9264502
4-chloro-3-(dimethylsulfamoyl)-N-(4-methylcyclohexyl)benzamide
CID 43000186
4-chloro-N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068470

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[(1-ethylpiperidin-1-ium-4-yl)carbamoyl]phenyl]sulfonyl-(4-chlorophenyl)azanide?
The IUPAC name of [2-chloro-5-[(1-ethylpiperidin-1-ium-4-yl)carbamoyl]phenyl]sulfonyl-(4-chlorophenyl)azanide (CID 36813205) is [2-chloro-5-[(1-ethylpiperidin-1-ium-4-yl)carbamoyl]phenyl]sulfonyl-(4-chlorophenyl)azanide.
What is the SMILES notation for [2-chloro-5-[(1-ethylpiperidin-1-ium-4-yl)carbamoyl]phenyl]sulfonyl-(4-chlorophenyl)azanide?
The canonical SMILES for [2-chloro-5-[(1-ethylpiperidin-1-ium-4-yl)carbamoyl]phenyl]sulfonyl-(4-chlorophenyl)azanide is CC[NH+]1CCC(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of [2-chloro-5-[(1-ethylpiperidin-1-ium-4-yl)carbamoyl]phenyl]sulfonyl-(4-chlorophenyl)azanide?
The InChIKey is DPNMRRGQPQFFLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22Cl2N3O3S/c1-2-25-11-9-16(10-12-25)23-20(26)14-3-8-18(22)19(13-14)29(27,28)24-17-6-4-15(21)5-7-17/h3-8,13,16H,2,9-12H2,1H3,(H,23,26)/q-1/p+1.
What are the key properties of [2-chloro-5-[(1-ethylpiperidin-1-ium-4-yl)carbamoyl]phenyl]sulfonyl-(4-chlorophenyl)azanide?
[2-chloro-5-[(1-ethylpiperidin-1-ium-4-yl)carbamoyl]phenyl]sulfonyl-(4-chlorophenyl)azanide has a molecular weight of 456.40 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[(1-ethylpiperidin-1-ium-4-yl)carbamoyl]phenyl]sulfonyl-(4-chlorophenyl)azanide is sourced from PubChem (CID 36813205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).