N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide

C24H31N3O6S2 — CID 28590945

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H31N3O6S2/c1-33-23-13-12-21(35(31,32)27-16-6-7-17-27)18-22(23)24(28)25-19-8-10-20(11-9-19)34(29,30)26-14-4-2-3-5-15-26/h8-13,18H,2-7,14-17H2,1H3,(H,25,28)
InChIKeyOZIKJFXKVYNVRR-UHFFFAOYSA-N
MW521.66 g/mol
LogP3.30
Rot. Bonds7

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 28590945) has the molecular formula C24H31N3O6S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID28590945
Molecular FormulaC24H31N3O6S2
Molecular Weight521.66 g/mol
Exact Mass521.17
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H31N3O6S2/c1-33-23-13-12-21(35(31,32)27-16-6-7-17-27)18-22(23)24(28)25-19-8-10-20(11-9-19)34(29,30)26-14-4-2-3-5-15-26/h8-13,18H,2-7,14-17H2,1H3,(H,25,28)
InChIKeyOZIKJFXKVYNVRR-UHFFFAOYSA-N
XLogP3.30
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
5-(azepan-1-ylsulfonyl)-N-(3,4-dimethoxyphenyl)-2-methoxybenzamide
CID 26364821
N-[4-(azepan-1-ylsulfonyl)phenyl]-5-fluoro-2-methoxybenzamide
CID 31118008
2-methoxy-N-(4-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 19257937
N-(3-chloro-4-methylphenyl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28591009
5-(azepan-1-ylsulfonyl)-N-[4-(diethylsulfamoyl)phenyl]-2-methoxybenzamide
CID 28591164
2-methoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 43882655
N-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide
CID 26114551
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 43882654
5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide
CID 43882708
5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide
CID 46387461
2-chloro-N-(3,4-dimethoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26364818

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide (CID 28590945) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is OZIKJFXKVYNVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S2/c1-33-23-13-12-21(35(31,32)27-16-6-7-17-27)18-22(23)24(28)25-19-8-10-20(11-9-19)34(29,30)26-14-4-2-3-5-15-26/h8-13,18H,2-7,14-17H2,1H3,(H,25,28).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 521.66 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 28590945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).