4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide

C26H35N3O4S — CID 38255263

IUPAC4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C26H35N3O4S/c1-26(2,3)28-25(31)21-11-13-22(14-12-21)27-24(30)17-10-20-8-15-23(16-9-20)34(32,33)29-18-6-4-5-7-19-29/h8-9,11-16H,4-7,10,17-19H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyDIQRVFQSIHXODJ-UHFFFAOYSA-N
MW485.65 g/mol
LogP4.35
Rot. Bonds7

About 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide

4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide (PubChem CID 38255263) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide.

Molecular Properties

Compound Name4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide
PubChem CID38255263
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C26H35N3O4S/c1-26(2,3)28-25(31)21-11-13-22(14-12-21)27-24(30)17-10-20-8-15-23(16-9-20)34(32,33)29-18-6-4-5-7-19-29/h8-9,11-16H,4-7,10,17-19H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyDIQRVFQSIHXODJ-UHFFFAOYSA-N
XLogP4.35
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide
CID 55802239
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 99968197
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55771343
N-pyridin-4-yl-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27700420
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide
CID 24684324
N-(4-ethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 26697285
N-(4-butylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8961050
4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 6968365
4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
CID 9049941
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide
CID 26921911
N-(3-acetylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9244621
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide?
The IUPAC name of 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide (CID 38255263) is 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide.
What is the SMILES notation for 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide?
The canonical SMILES for 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide is CC(C)(C)NC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide?
The InChIKey is DIQRVFQSIHXODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-26(2,3)28-25(31)21-11-13-22(14-12-21)27-24(30)17-10-20-8-15-23(16-9-20)34(32,33)29-18-6-4-5-7-19-29/h8-9,11-16H,4-7,10,17-19H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide?
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide has a molecular weight of 485.65 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide is sourced from PubChem (CID 38255263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).