N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C53H80N6O8S4 — CID 161356718

IUPACN-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCCCCCCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1.CCCCCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1
InChIInChI=1S/C27H41N3O4S2.C26H39N3O4S2/c1-3-4-5-6-7-8-17-28-23-12-10-18-30(19-16-23)36(32,33)26-15-14-25(35-26)21-29-27(31)22-11-9-13-24(20-22)34-2;1-3-4-5-6-7-16-27-22-11-9-17-29(18-15-22)35(31,32)25-14-13-24(34-25)20-28-26(30)21-10-8-12-23(19-21)33-2/h9,11,13-15,20,23,28H,3-8,10,12,16-19,21H2,1-2H3,(H,29,31);8,10,12-14,19,22,27H,3-7,9,11,15-18,20H2,1-2H3,(H,28,30)
InChIKeyVOQKHRIWSVHWHA-UHFFFAOYSA-N
MW1057.52 g/mol
LogP9.97
Rot. Bonds27

About N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 161356718) has the molecular formula C53H80N6O8S4 and a molecular weight of 1057.52 g/mol. Its IUPAC name is N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID161356718
Molecular FormulaC53H80N6O8S4
Molecular Weight1057.52 g/mol
Exact Mass1056.49
IUPAC NameN-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCCCCCCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1.CCCCCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1
InChIInChI=1S/C27H41N3O4S2.C26H39N3O4S2/c1-3-4-5-6-7-8-17-28-23-12-10-18-30(19-16-23)36(32,33)26-15-14-25(35-26)21-29-27(31)22-11-9-13-24(20-22)34-2;1-3-4-5-6-7-16-27-22-11-9-17-29(18-15-22)35(31,32)25-14-13-24(34-25)20-28-26(30)21-10-8-12-23(19-21)33-2/h9,11,13-15,20,23,28H,3-8,10,12,16-19,21H2,1-2H3,(H,29,31);8,10,12-14,19,22,27H,3-7,9,11,15-18,20H2,1-2H3,(H,28,30)
InChIKeyVOQKHRIWSVHWHA-UHFFFAOYSA-N
XLogP9.97
TPSA175.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.52
LogP ≤ 59.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide 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

3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10185063
3-methoxy-N-[[5-[4-(3-morpholin-4-ylpropylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10143969
N-[[5-[4-(cyclohexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 142788761
N-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 162089407
4-chloro-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 161299912
4-chloro-N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10301851
N-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 10143590
N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 10230346
3-methoxy-N-[[5-[4-[(4-propoxyphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10166382
N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 159352689
N-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 57443892
3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10207219

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 161356718) is N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is CCCCCCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1.CCCCCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1.
What is the InChIKey of N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is VOQKHRIWSVHWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4S2.C26H39N3O4S2/c1-3-4-5-6-7-8-17-28-23-12-10-18-30(19-16-23)36(32,33)26-15-14-25(35-26)21-29-27(31)22-11-9-13-24(20-22)34-2;1-3-4-5-6-7-16-27-22-11-9-17-29(18-15-22)35(31,32)25-14-13-24(34-25)20-28-26(30)21-10-8-12-23(19-21)33-2/h9,11,13-15,20,23,28H,3-8,10,12,16-19,21H2,1-2H3,(H,29,31);8,10,12-14,19,22,27H,3-7,9,11,15-18,20H2,1-2H3,(H,28,30).
What are the key properties of N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 1057.52 g/mol, XLogP of 9.97, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 161356718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).