N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide

C27H30ClN3O6S2 — CID 4190352

IUPACN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1
InChIInChI=1S/C27H30ClN3O6S2/c1-2-37-20-11-13-21(14-12-20)38(33,34)30-25-10-6-5-9-23(25)27(32)29-26-19-22(15-16-24(26)28)39(35,36)31-17-7-3-4-8-18-31/h5-6,9-16,19,30H,2-4,7-8,17-18H2,1H3,(H,29,32)
InChIKeyOBVOBYKPNHCCRD-UHFFFAOYSA-N
MW592.14 g/mol
LogP5.36
Rot. Bonds9

About N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide

N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide (PubChem CID 4190352) has the molecular formula C27H30ClN3O6S2 and a molecular weight of 592.14 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide
PubChem CID4190352
Molecular FormulaC27H30ClN3O6S2
Molecular Weight592.14 g/mol
Exact Mass591.13
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1
InChIInChI=1S/C27H30ClN3O6S2/c1-2-37-20-11-13-21(14-12-20)38(33,34)30-25-10-6-5-9-23(25)27(32)29-26-19-22(15-16-24(26)28)39(35,36)31-17-7-3-4-8-18-31/h5-6,9-16,19,30H,2-4,7-8,17-18H2,1H3,(H,29,32)
InChIKeyOBVOBYKPNHCCRD-UHFFFAOYSA-N
XLogP5.36
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.14
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(2,5-dichlorophenyl)sulfonylamino]benzamide
CID 4149482
2-[(4-fluorophenyl)sulfonylamino]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)benzamide;hydrochloride
CID 15945362
2-[(4-ethoxyphenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 1006691
2-chloro-N-(2-propoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26897896
2-(4-ethoxyphenoxy)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 16546031
2,4-dichloro-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 26265842
N-(2-ethoxyphenyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3585656
N-(4-bromophenyl)-2-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 2332106
5-(benzenesulfonamido)-2-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 46770117
2-[(4-fluorophenyl)sulfonylamino]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 2337095
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 21372462
4-(2-methoxyethoxy)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 30867520

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide (CID 4190352) is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide is CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide?
The InChIKey is OBVOBYKPNHCCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O6S2/c1-2-37-20-11-13-21(14-12-20)38(33,34)30-25-10-6-5-9-23(25)27(32)29-26-19-22(15-16-24(26)28)39(35,36)31-17-7-3-4-8-18-31/h5-6,9-16,19,30H,2-4,7-8,17-18H2,1H3,(H,29,32).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide?
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide has a molecular weight of 592.14 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 4190352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).