5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

C20H31ClN4O3S — CID 46387509

IUPAC5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN(CCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)CC1
InChIInChI=1S/C20H31ClN4O3S/c1-23-12-14-24(15-13-23)11-8-22-20(26)18-16-17(6-7-19(18)21)29(27,28)25-9-4-2-3-5-10-25/h6-7,16H,2-5,8-15H2,1H3,(H,22,26)
InChIKeyXFRMQTSKTDIGHY-UHFFFAOYSA-N
MW443.01 g/mol
LogP1.88
Rot. Bonds6

About 5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 46387509) has the molecular formula C20H31ClN4O3S and a molecular weight of 443.01 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
PubChem CID46387509
Molecular FormulaC20H31ClN4O3S
Molecular Weight443.01 g/mol
Exact Mass442.18
IUPAC Name5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN(CCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)CC1
InChIInChI=1S/C20H31ClN4O3S/c1-23-12-14-24(15-13-23)11-8-22-20(26)18-16-17(6-7-19(18)21)29(27,28)25-9-4-2-3-5-10-25/h6-7,16H,2-5,8-15H2,1H3,(H,22,26)
InChIKeyXFRMQTSKTDIGHY-UHFFFAOYSA-N
XLogP1.88
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.01
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
CID 46387613
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-methoxyethyl)benzamide
CID 46387480
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
2-chloro-N-(3-hydroxypropyl)-5-piperidin-1-ylsulfonylbenzamide
CID 78795839
N-[2-(azepan-1-yl)ethyl]-2-chloro-5-(diethylsulfamoyl)benzamide
CID 46387530
2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 46387400
2-chloro-N-(2-phenylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26534993
2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 46387433
N-(2-benzamidoethyl)-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24660007
2-bromo-N-(2-morpholin-4-ylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 35162191
2-chloro-N-(3-ethoxypropyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969395

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 46387509) is 5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is CN1CCN(CCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)CC1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is XFRMQTSKTDIGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O3S/c1-23-12-14-24(15-13-23)11-8-22-20(26)18-16-17(6-7-19(18)21)29(27,28)25-9-4-2-3-5-10-25/h6-7,16H,2-5,8-15H2,1H3,(H,22,26).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 443.01 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 46387509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).