N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide

C25H34N4O5S2 — CID 43925181

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCS(=O)(=O)N1CCN(Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2)CC1
InChIInChI=1S/C25H34N4O5S2/c1-35(31,32)28-17-15-27(16-18-28)20-21-7-6-8-22(19-21)25(30)26-23-9-11-24(12-10-23)36(33,34)29-13-4-2-3-5-14-29/h6-12,19H,2-5,13-18,20H2,1H3,(H,26,30)
InChIKeyJLFXKEPNKMPEKA-UHFFFAOYSA-N
MW534.70 g/mol
LogP2.58
Rot. Bonds7

About N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide (PubChem CID 43925181) has the molecular formula C25H34N4O5S2 and a molecular weight of 534.70 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
PubChem CID43925181
Molecular FormulaC25H34N4O5S2
Molecular Weight534.70 g/mol
Exact Mass534.20
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCS(=O)(=O)N1CCN(Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2)CC1
InChIInChI=1S/C25H34N4O5S2/c1-35(31,32)28-17-15-27(16-18-28)20-21-7-6-8-22(19-21)25(30)26-23-9-11-24(12-10-23)36(33,34)29-13-4-2-3-5-14-29/h6-12,19H,2-5,13-18,20H2,1H3,(H,26,30)
InChIKeyJLFXKEPNKMPEKA-UHFFFAOYSA-N
XLogP2.58
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925182
N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269
N-(4-methoxyphenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919706
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 43919286
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925178
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 43924856
3-(imidazol-1-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 155945227
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dichlorophenyl)benzamide
CID 38096110
N-(1,3-benzodioxol-5-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921468
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pyridin-3-ylbenzamide
CID 43921738
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923750
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide
CID 43922873

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide (CID 43925181) is N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide is CS(=O)(=O)N1CCN(Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2)CC1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The InChIKey is JLFXKEPNKMPEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5S2/c1-35(31,32)28-17-15-27(16-18-28)20-21-7-6-8-22(19-21)25(30)26-23-9-11-24(12-10-23)36(33,34)29-13-4-2-3-5-14-29/h6-12,19H,2-5,13-18,20H2,1H3,(H,26,30).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide has a molecular weight of 534.70 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 43925181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).