2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(3-cyanothiophen-2-yl)propanamide

C21H26N4O4S2 — CID 45353966

IUPAC2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(3-cyanothiophen-2-yl)propanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(C)C(=O)Nc1sccc1C#N
InChIInChI=1S/C21H26N4O4S2/c1-15(20(26)24-21-16(14-22)9-12-30-21)23-18-13-17(7-8-19(18)29-2)31(27,28)25-10-5-3-4-6-11-25/h7-9,12-13,15,23H,3-6,10-11H2,1-2H3,(H,24,26)
InChIKeySIEGNJCGXOPOIE-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.63
Rot. Bonds7

About 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(3-cyanothiophen-2-yl)propanamide

2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(3-cyanothiophen-2-yl)propanamide (PubChem CID 45353966) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(3-cyanothiophen-2-yl)propanamide.

Molecular Properties

Compound Name2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(3-cyanothiophen-2-yl)propanamide
PubChem CID45353966
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Name2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(3-cyanothiophen-2-yl)propanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(C)C(=O)Nc1sccc1C#N
InChIInChI=1S/C21H26N4O4S2/c1-15(20(26)24-21-16(14-22)9-12-30-21)23-18-13-17(7-8-19(18)29-2)31(27,28)25-10-5-3-4-6-11-25/h7-9,12-13,15,23H,3-6,10-11H2,1-2H3,(H,24,26)
InChIKeySIEGNJCGXOPOIE-UHFFFAOYSA-N
XLogP3.63
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-methylpropanamide
CID 41157023
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 4840016
2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile
CID 168608663
N-(3-cyanothiophen-2-yl)-2-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 17493763
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-propan-2-ylbenzamide
CID 26065836
3,4,5-trimethoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 99952849
2-ethyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 110290796
4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide
CID 4968859
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea
CID 8660097
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-propan-2-ylthiourea
CID 8659079
N-(3-cyanothiophen-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 2105108
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3,5-dichlorobenzamide
CID 26206912

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(3-cyanothiophen-2-yl)propanamide?
The IUPAC name of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(3-cyanothiophen-2-yl)propanamide (CID 45353966) is 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(3-cyanothiophen-2-yl)propanamide.
What is the SMILES notation for 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(3-cyanothiophen-2-yl)propanamide?
The canonical SMILES for 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(3-cyanothiophen-2-yl)propanamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(C)C(=O)Nc1sccc1C#N.
What is the InChIKey of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(3-cyanothiophen-2-yl)propanamide?
The InChIKey is SIEGNJCGXOPOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-15(20(26)24-21-16(14-22)9-12-30-21)23-18-13-17(7-8-19(18)29-2)31(27,28)25-10-5-3-4-6-11-25/h7-9,12-13,15,23H,3-6,10-11H2,1-2H3,(H,24,26).
What are the key properties of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(3-cyanothiophen-2-yl)propanamide?
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(3-cyanothiophen-2-yl)propanamide has a molecular weight of 462.60 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(3-cyanothiophen-2-yl)propanamide is sourced from PubChem (CID 45353966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).