N-[(3S)-3-(azepan-1-yl)butyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide

C21H34ClN3O3S2 — CID 95088784

IUPACN-[(3S)-3-(azepan-1-yl)butyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide
SMILESC[C@@H](CCNC(=O)CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCCCCC1
InChIInChI=1S/C21H34ClN3O3S2/c1-17(24-12-4-2-3-5-13-24)8-11-23-20(26)16-18-9-14-25(15-10-18)30(27,28)21-7-6-19(22)29-21/h6-7,17-18H,2-5,8-16H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyBVCYZPZORIFDPC-KRWDZBQOSA-N
MW476.11 g/mol
LogP3.96
Rot. Bonds8

About N-[(3S)-3-(azepan-1-yl)butyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide

N-[(3S)-3-(azepan-1-yl)butyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide (PubChem CID 95088784) has the molecular formula C21H34ClN3O3S2 and a molecular weight of 476.11 g/mol. Its IUPAC name is N-[(3S)-3-(azepan-1-yl)butyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-3-(azepan-1-yl)butyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide
PubChem CID95088784
Molecular FormulaC21H34ClN3O3S2
Molecular Weight476.11 g/mol
Exact Mass475.17
IUPAC NameN-[(3S)-3-(azepan-1-yl)butyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide
SMILESC[C@@H](CCNC(=O)CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCCCCC1
InChIInChI=1S/C21H34ClN3O3S2/c1-17(24-12-4-2-3-5-13-24)8-11-23-20(26)16-18-9-14-25(15-10-18)30(27,28)21-7-6-19(22)29-21/h6-7,17-18H,2-5,8-16H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyBVCYZPZORIFDPC-KRWDZBQOSA-N
XLogP3.96
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.11
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 53118995
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 53118961
2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
CID 92888158
N-[2-[benzyl(methyl)amino]ethyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide
CID 53118998
1-(5-chlorothiophen-2-yl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 113002500
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 53031704
1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]ethanone
CID 63846418
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 53118948
4-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-phenylpiperidine-1-carboxamide
CID 95065266
4-[2-[[(3S)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 95065270
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-cyclohexylpropanamide
CID 95088901
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-cyclohexylpropanamide
CID 53119077

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(azepan-1-yl)butyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide?
The IUPAC name of N-[(3S)-3-(azepan-1-yl)butyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide (CID 95088784) is N-[(3S)-3-(azepan-1-yl)butyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-[(3S)-3-(azepan-1-yl)butyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide?
The canonical SMILES for N-[(3S)-3-(azepan-1-yl)butyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide is C[C@@H](CCNC(=O)CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCCCCC1.
What is the InChIKey of N-[(3S)-3-(azepan-1-yl)butyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide?
The InChIKey is BVCYZPZORIFDPC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H34ClN3O3S2/c1-17(24-12-4-2-3-5-13-24)8-11-23-20(26)16-18-9-14-25(15-10-18)30(27,28)21-7-6-19(22)29-21/h6-7,17-18H,2-5,8-16H2,1H3,(H,23,26)/t17-/m0/s1.
What are the key properties of N-[(3S)-3-(azepan-1-yl)butyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide?
N-[(3S)-3-(azepan-1-yl)butyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide has a molecular weight of 476.11 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(azepan-1-yl)butyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide is sourced from PubChem (CID 95088784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).