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

C26H36N4O5S2 — CID 43925182

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2)CC1
InChIInChI=1S/C26H36N4O5S2/c1-2-36(32,33)29-18-16-28(17-19-29)21-22-8-7-9-23(20-22)26(31)27-24-10-12-25(13-11-24)37(34,35)30-14-5-3-4-6-15-30/h7-13,20H,2-6,14-19,21H2,1H3,(H,27,31)
InChIKeyURIVZISXGVYCPN-UHFFFAOYSA-N
MW548.73 g/mol
LogP2.97
Rot. Bonds8

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

N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide (PubChem CID 43925182) has the molecular formula C26H36N4O5S2 and a molecular weight of 548.73 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
PubChem CID43925182
Molecular FormulaC26H36N4O5S2
Molecular Weight548.73 g/mol
Exact Mass548.21
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2)CC1
InChIInChI=1S/C26H36N4O5S2/c1-2-36(32,33)29-18-16-28(17-19-29)21-22-8-7-9-23(20-22)26(31)27-24-10-12-25(13-11-24)37(34,35)30-14-5-3-4-6-15-30/h7-13,20H,2-6,14-19,21H2,1H3,(H,27,31)
InChIKeyURIVZISXGVYCPN-UHFFFAOYSA-N
XLogP2.97
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.73
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide 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-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925181
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925178
N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269
N-(4-bromophenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919553
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 43919286
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
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pyridin-3-ylbenzamide
CID 43921738
N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43925510
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-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide (CID 43925182) is N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide is CCS(=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-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
The InChIKey is URIVZISXGVYCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5S2/c1-2-36(32,33)29-18-16-28(17-19-29)21-22-8-7-9-23(20-22)26(31)27-24-10-12-25(13-11-24)37(34,35)30-14-5-3-4-6-15-30/h7-13,20H,2-6,14-19,21H2,1H3,(H,27,31).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide has a molecular weight of 548.73 g/mol, XLogP of 2.97, 8 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-ethylsulfonylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 43925182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).