3-(azepan-1-ylsulfonyl)-4-chloro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide

C23H29ClN2O4S2 — CID 134015179

IUPAC3-(azepan-1-ylsulfonyl)-4-chloro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N(Cc1cccs1)CC1CCCO1
InChIInChI=1S/C23H29ClN2O4S2/c24-21-10-9-18(15-22(21)32(28,29)26-11-3-1-2-4-12-26)23(27)25(16-19-7-5-13-30-19)17-20-8-6-14-31-20/h6,8-10,14-15,19H,1-5,7,11-13,16-17H2
InChIKeyLMZMTNNXGPZWEG-UHFFFAOYSA-N
MW497.08 g/mol
LogP4.79
Rot. Bonds7

About 3-(azepan-1-ylsulfonyl)-4-chloro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide

3-(azepan-1-ylsulfonyl)-4-chloro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 134015179) has the molecular formula C23H29ClN2O4S2 and a molecular weight of 497.08 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chloro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
PubChem CID134015179
Molecular FormulaC23H29ClN2O4S2
Molecular Weight497.08 g/mol
Exact Mass496.13
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chloro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N(Cc1cccs1)CC1CCCO1
InChIInChI=1S/C23H29ClN2O4S2/c24-21-10-9-18(15-22(21)32(28,29)26-11-3-1-2-4-12-26)23(27)25(16-19-7-5-13-30-19)17-20-8-6-14-31-20/h6,8-10,14-15,19H,1-5,7,11-13,16-17H2
InChIKeyLMZMTNNXGPZWEG-UHFFFAOYSA-N
XLogP4.79
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.08
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide (CID 134015179) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide is O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N(Cc1cccs1)CC1CCCO1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is LMZMTNNXGPZWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4S2/c24-21-10-9-18(15-22(21)32(28,29)26-11-3-1-2-4-12-26)23(27)25(16-19-7-5-13-30-19)17-20-8-6-14-31-20/h6,8-10,14-15,19H,1-5,7,11-13,16-17H2.
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide?
3-(azepan-1-ylsulfonyl)-4-chloro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 497.08 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-chloro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 134015179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).