4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide

C19H29N3O4S — CID 9049941

IUPAC4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
SMILESCC(C)(C)NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H29N3O4S/c1-19(2,3)21-17(23)14-20-18(24)15-8-10-16(11-9-15)27(25,26)22-12-6-4-5-7-13-22/h8-11H,4-7,12-14H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyUOUBHFLYQCWQKR-UHFFFAOYSA-N
MW395.53 g/mol
LogP1.90
Rot. Bonds5

About 4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide

4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide (PubChem CID 9049941) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
PubChem CID9049941
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
SMILESCC(C)(C)NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H29N3O4S/c1-19(2,3)21-17(23)14-20-18(24)15-8-10-16(11-9-15)27(25,26)22-12-6-4-5-7-13-22/h8-11H,4-7,12-14H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyUOUBHFLYQCWQKR-UHFFFAOYSA-N
XLogP1.90
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate
CID 799852
N-[2-(2-methoxyethylamino)-2-oxoethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 24542872
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
N-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111385780
N-(2-anilino-2-oxoethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 112507310
N-tert-butyl-2-[[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111384749
N-(2-morpholin-4-yl-2-oxoethyl)-4-piperidin-1-ylsulfonylbenzamide
CID 112991295
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide
CID 108736462
N-tert-butyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)amino]acetamide
CID 9024930
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide
CID 38255263
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 26893607
dimethyl-[2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]ethyl]azanium
CID 4992823

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide (CID 9049941) is 4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide is CC(C)(C)NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide?
The InChIKey is UOUBHFLYQCWQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-19(2,3)21-17(23)14-20-18(24)15-8-10-16(11-9-15)27(25,26)22-12-6-4-5-7-13-22/h8-11H,4-7,12-14H2,1-3H3,(H,20,24)(H,21,23).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide has a molecular weight of 395.53 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide is sourced from PubChem (CID 9049941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).