3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride

C18H28ClN4O3S- — CID 53351285

IUPAC3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride
SMILESCN1CCN(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1.[Cl-]
InChIInChI=1S/C18H28N4O3S.ClH/c1-20-11-13-21(14-12-20)19-18(23)16-7-6-8-17(15-16)26(24,25)22-9-4-2-3-5-10-22;/h6-8,15H,2-5,9-14H2,1H3,(H,19,23);1H/p-1
InChIKeyFUBIRRUVCNUGFC-UHFFFAOYSA-M
MW415.97 g/mol
LogP-1.85
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride

3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride (PubChem CID 53351285) has the molecular formula C18H28ClN4O3S- and a molecular weight of 415.97 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride
PubChem CID53351285
Molecular FormulaC18H28ClN4O3S-
Molecular Weight415.97 g/mol
Exact Mass415.16
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride
SMILESCN1CCN(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1.[Cl-]
InChIInChI=1S/C18H28N4O3S.ClH/c1-20-11-13-21(14-12-20)19-18(23)16-7-6-8-17(15-16)26(24,25)22-9-4-2-3-5-10-22;/h6-8,15H,2-5,9-14H2,1H3,(H,19,23);1H/p-1
InChIKeyFUBIRRUVCNUGFC-UHFFFAOYSA-M
XLogP-1.85
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 5-1.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)butyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55656722
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide
CID 9204710
N-[(2S)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 92527690
3-(4-methylpiperazin-1-yl)sulfonyl-N-(1-phenylcyclobutyl)benzamide
CID 55461868
3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 24592308
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
3-[(3-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-1-yl)benzamide
CID 9204806
N-(2,6-diethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26880556
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877
N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
3-methyl-N-(4-methylpiperazin-1-yl)benzamide
CID 872229

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride (CID 53351285) is 3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride is CN1CCN(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1.[Cl-].
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride?
The InChIKey is FUBIRRUVCNUGFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H28N4O3S.ClH/c1-20-11-13-21(14-12-20)19-18(23)16-7-6-8-17(15-16)26(24,25)22-9-4-2-3-5-10-22;/h6-8,15H,2-5,9-14H2,1H3,(H,19,23);1H/p-1.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride?
3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride has a molecular weight of 415.97 g/mol, XLogP of -1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride is sourced from PubChem (CID 53351285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).