4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

C18H23N3O3S2 — CID 49357041

IUPAC4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESO=C(NCCc1nccs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H23N3O3S2/c22-18(20-10-9-17-19-11-14-25-17)15-5-7-16(8-6-15)26(23,24)21-12-3-1-2-4-13-21/h5-8,11,14H,1-4,9-10,12-13H2,(H,20,22)
InChIKeyDKZDUQRGFVULJQ-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.68
Rot. Bonds6

About 4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide (PubChem CID 49357041) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
PubChem CID49357041
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESO=C(NCCc1nccs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H23N3O3S2/c22-18(20-10-9-17-19-11-14-25-17)15-5-7-16(8-6-15)26(23,24)21-12-3-1-2-4-13-21/h5-8,11,14H,1-4,9-10,12-13H2,(H,20,22)
InChIKeyDKZDUQRGFVULJQ-UHFFFAOYSA-N
XLogP2.68
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
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N-[2-(4-chlorophenyl)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 4289503
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]benzamide
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N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide
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4-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 107029539
dimethyl-[2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]ethyl]azanium
CID 4992823
N-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973683
N-[2-(cyclohexen-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18108486
4-(azepan-1-ylsulfonyl)-N-hexylbenzamide
CID 8886320
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
4-(azepan-1-ylsulfonyl)-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 9051929

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide (CID 49357041) is 4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide is O=C(NCCc1nccs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The InChIKey is DKZDUQRGFVULJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c22-18(20-10-9-17-19-11-14-25-17)15-5-7-16(8-6-15)26(23,24)21-12-3-1-2-4-13-21/h5-8,11,14H,1-4,9-10,12-13H2,(H,20,22).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide has a molecular weight of 393.53 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 49357041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).