5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide

C19H28N2O4S — CID 43882539

IUPAC5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCC1CCCO1
InChIInChI=1S/C19H28N2O4S/c1-15-8-9-17(26(23,24)21-10-4-2-3-5-11-21)13-18(15)19(22)20-14-16-7-6-12-25-16/h8-9,13,16H,2-7,10-12,14H2,1H3,(H,20,22)
InChIKeyJKYTWRBOTOWBEJ-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.47
Rot. Bonds5

About 5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide

5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 43882539) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide
PubChem CID43882539
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCC1CCCO1
InChIInChI=1S/C19H28N2O4S/c1-15-8-9-17(26(23,24)21-10-4-2-3-5-11-21)13-18(15)19(22)20-14-16-7-6-12-25-16/h8-9,13,16H,2-7,10-12,14H2,1H3,(H,20,22)
InChIKeyJKYTWRBOTOWBEJ-UHFFFAOYSA-N
XLogP2.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-morpholin-4-ylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7379557
2-methyl-5-morpholin-4-ylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2994738
5-morpholin-4-ylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 25361107
5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
CID 11683177
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-5-thiomorpholin-4-ylsulfonylbenzamide
CID 92882534
1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide
CID 26008321
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 120945406
2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide
CID 7997753
2-methyl-5-[(2-methylphenyl)sulfamoyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 25470615
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8691035
4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7436349

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide (CID 43882539) is 5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide is Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCC1CCCO1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is JKYTWRBOTOWBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-15-8-9-17(26(23,24)21-10-4-2-3-5-11-21)13-18(15)19(22)20-14-16-7-6-12-25-16/h8-9,13,16H,2-7,10-12,14H2,1H3,(H,20,22).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide?
5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 380.51 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 43882539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).