(2S)-2-[4-(azepan-1-ylsulfonyl)anilino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide

C26H37N3O5S — CID 25457591

IUPAC(2S)-2-[4-(azepan-1-ylsulfonyl)anilino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc([C@H](Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C26H37N3O5S/c1-26(2,3)28-25(30)24(19-10-15-22(33-4)23(18-19)34-5)27-20-11-13-21(14-12-20)35(31,32)29-16-8-6-7-9-17-29/h10-15,18,24,27H,6-9,16-17H2,1-5H3,(H,28,30)/t24-/m0/s1
InChIKeyUABPWJSNSOWEAX-DEOSSOPVSA-N
MW503.67 g/mol
LogP4.34
Rot. Bonds8

About (2S)-2-[4-(azepan-1-ylsulfonyl)anilino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide

(2S)-2-[4-(azepan-1-ylsulfonyl)anilino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 25457591) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is (2S)-2-[4-(azepan-1-ylsulfonyl)anilino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[4-(azepan-1-ylsulfonyl)anilino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID25457591
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC Name(2S)-2-[4-(azepan-1-ylsulfonyl)anilino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc([C@H](Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C26H37N3O5S/c1-26(2,3)28-25(30)24(19-10-15-22(33-4)23(18-19)34-5)27-20-11-13-21(14-12-20)35(31,32)29-16-8-6-7-9-17-29/h10-15,18,24,27H,6-9,16-17H2,1-5H3,(H,28,30)/t24-/m0/s1
InChIKeyUABPWJSNSOWEAX-DEOSSOPVSA-N
XLogP4.34
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]acetamide
CID 124765969
N-tert-butyl-2-(4-morpholin-4-ylsulfonylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 3861948
2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 30395314
2-(3,4-dimethoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 1306204
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 28552166
1-tert-butyl-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)urea
CID 4803267
(3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 7453401
1-(3,4-dimethoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 1296321
5-(azepan-1-ylsulfonyl)-N-(3,4-dimethoxyphenyl)-2-methoxybenzamide
CID 26364821
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
(2R)-2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-methylpropanamide
CID 41157023

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(azepan-1-ylsulfonyl)anilino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of (2S)-2-[4-(azepan-1-ylsulfonyl)anilino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide (CID 25457591) is (2S)-2-[4-(azepan-1-ylsulfonyl)anilino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for (2S)-2-[4-(azepan-1-ylsulfonyl)anilino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for (2S)-2-[4-(azepan-1-ylsulfonyl)anilino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc([C@H](Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C(=O)NC(C)(C)C)cc1OC.
What is the InChIKey of (2S)-2-[4-(azepan-1-ylsulfonyl)anilino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is UABPWJSNSOWEAX-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-26(2,3)28-25(30)24(19-10-15-22(33-4)23(18-19)34-5)27-20-11-13-21(14-12-20)35(31,32)29-16-8-6-7-9-17-29/h10-15,18,24,27H,6-9,16-17H2,1-5H3,(H,28,30)/t24-/m0/s1.
What are the key properties of (2S)-2-[4-(azepan-1-ylsulfonyl)anilino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide?
(2S)-2-[4-(azepan-1-ylsulfonyl)anilino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 503.67 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(azepan-1-ylsulfonyl)anilino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 25457591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).