3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide

C23H31N5O3S — CID 24592308

IUPAC3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
SMILESCN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)cn2)CC1
InChIInChI=1S/C23H31N5O3S/c1-26-13-15-27(16-14-26)22-10-9-20(18-24-22)25-23(29)19-7-6-8-21(17-19)32(30,31)28-11-4-2-3-5-12-28/h6-10,17-18H,2-5,11-16H2,1H3,(H,25,29)
InChIKeyLGACAOUUOFJHGM-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.65
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide

3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide (PubChem CID 24592308) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
PubChem CID24592308
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
SMILESCN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)cn2)CC1
InChIInChI=1S/C23H31N5O3S/c1-26-13-15-27(16-14-26)22-10-9-20(18-24-22)25-23(29)19-7-6-8-21(17-19)32(30,31)28-11-4-2-3-5-12-28/h6-10,17-18H,2-5,11-16H2,1H3,(H,25,29)
InChIKeyLGACAOUUOFJHGM-UHFFFAOYSA-N
XLogP2.65
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethylsulfamoyl)benzamide
CID 24610745
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(methylsulfonylmethyl)benzamide
CID 26126263
3-piperidin-1-ylsulfonyl-N-pyridin-3-ylbenzamide
CID 812621
3-(methanesulfonamido)-N-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 24612207
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride
CID 53351285
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(methylsulfinylmethyl)benzamide
CID 18153700
3-(azepan-1-ylsulfonyl)-N-(4-carbamoylphenyl)benzamide
CID 4851259
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877
N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide (CID 24592308) is 3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide is CN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)cn2)CC1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide?
The InChIKey is LGACAOUUOFJHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-26-13-15-27(16-14-26)22-10-9-20(18-24-22)25-23(29)19-7-6-8-21(17-19)32(30,31)28-11-4-2-3-5-12-28/h6-10,17-18H,2-5,11-16H2,1H3,(H,25,29).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide has a molecular weight of 457.60 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide is sourced from PubChem (CID 24592308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).