N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

C21H29ClN4O3S2 — CID 20965356

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H29ClN4O3S2/c1-16(2)20(24-31(28,29)19-7-4-14-30-19)21(27)23-8-9-25-10-12-26(13-11-25)18-6-3-5-17(22)15-18/h3-7,14-16,20,24H,8-13H2,1-2H3,(H,23,27)
InChIKeySBANQNBPRNYTSS-UHFFFAOYSA-N
MW485.08 g/mol
LogP2.64
Rot. Bonds9

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (PubChem CID 20965356) has the molecular formula C21H29ClN4O3S2 and a molecular weight of 485.08 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
PubChem CID20965356
Molecular FormulaC21H29ClN4O3S2
Molecular Weight485.08 g/mol
Exact Mass484.14
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H29ClN4O3S2/c1-16(2)20(24-31(28,29)19-7-4-14-30-19)21(27)23-8-9-25-10-12-26(13-11-25)18-6-3-5-17(22)15-18/h3-7,14-16,20,24H,8-13H2,1-2H3,(H,23,27)
InChIKeySBANQNBPRNYTSS-UHFFFAOYSA-N
XLogP2.64
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.08
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide
CID 92712119
(2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride
CID 119903725
3-methyl-N-(4-phenylbutyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 24563572
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284
3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 43005231
(2R)-3-methyl-N-(3-propan-2-yloxypropyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111125
N-(3-ethylphenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 15999915
(2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride
CID 119902983
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(5-methyl-1H-imidazol-2-yl)propanamide
CID 91420366
4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]butanamide;trihydrochloride
CID 119903745
2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methylpropanamide
CID 119902978
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methoxyacetamide
CID 56783071

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (CID 20965356) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The InChIKey is SBANQNBPRNYTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O3S2/c1-16(2)20(24-31(28,29)19-7-4-14-30-19)21(27)23-8-9-25-10-12-26(13-11-25)18-6-3-5-17(22)15-18/h3-7,14-16,20,24H,8-13H2,1-2H3,(H,23,27).
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide has a molecular weight of 485.08 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 20965356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).