2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide

C20H31ClN4O4S — CID 16599145

IUPAC2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C20H31ClN4O4S/c1-16(20(26)22-18-15-17(21)7-8-19(18)29-2)23-11-13-25(14-12-23)30(27,28)24-9-5-3-4-6-10-24/h7-8,15-16H,3-6,9-14H2,1-2H3,(H,22,26)
InChIKeyMXRJCVMAKLDFIK-UHFFFAOYSA-N
MW459.01 g/mol
LogP2.41
Rot. Bonds6

About 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide

2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide (PubChem CID 16599145) has the molecular formula C20H31ClN4O4S and a molecular weight of 459.01 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
PubChem CID16599145
Molecular FormulaC20H31ClN4O4S
Molecular Weight459.01 g/mol
Exact Mass458.18
IUPAC Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C20H31ClN4O4S/c1-16(20(26)22-18-15-17(21)7-8-19(18)29-2)23-11-13-25(14-12-23)30(27,28)24-9-5-3-4-6-10-24/h7-8,15-16H,3-6,9-14H2,1-2H3,(H,22,26)
InChIKeyMXRJCVMAKLDFIK-UHFFFAOYSA-N
XLogP2.41
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.01
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 51168044
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 16599163
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
CID 87019505
N-(2,5-dimethoxyphenyl)-2-[4-(dimethylsulfamoyl)piperazin-1-yl]propanamide
CID 43061865
N-(5-chloro-2-methoxyphenyl)-2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)propanamide
CID 55351192
(2S)-N-(2-methoxy-5-methylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 9274960
N-(5-chloro-2-methoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 4876524
(2R)-2-(azepan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9249952
(2R)-2-(azocan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9460529
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30721542
N-(5-chloro-2-methoxyphenyl)-2-(2-methylmorpholin-4-yl)propanamide
CID 17432866
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 30102559

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide (CID 16599145) is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide is COc1ccc(Cl)cc1NC(=O)C(C)N1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The InChIKey is MXRJCVMAKLDFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O4S/c1-16(20(26)22-18-15-17(21)7-8-19(18)29-2)23-11-13-25(14-12-23)30(27,28)24-9-5-3-4-6-10-24/h7-8,15-16H,3-6,9-14H2,1-2H3,(H,22,26).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide has a molecular weight of 459.01 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide is sourced from PubChem (CID 16599145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).