N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide

C31H36N4O4S — CID 43925510

IUPACN-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
SMILESO=C(Nc1ccccc1C(=O)N1CCCCCC1)c1cccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C31H36N4O4S/c36-30(32-29-16-7-6-15-28(29)31(37)34-17-8-1-2-9-18-34)26-12-10-11-25(23-26)24-33-19-21-35(22-20-33)40(38,39)27-13-4-3-5-14-27/h3-7,10-16,23H,1-2,8-9,17-22,24H2,(H,32,36)
InChIKeyUYNAXYSRBBLHMD-UHFFFAOYSA-N
MW560.72 g/mol
LogP4.46
Rot. Bonds7

About N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide

N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide (PubChem CID 43925510) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
PubChem CID43925510
Molecular FormulaC31H36N4O4S
Molecular Weight560.72 g/mol
Exact Mass560.25
IUPAC NameN-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
SMILESO=C(Nc1ccccc1C(=O)N1CCCCCC1)c1cccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C31H36N4O4S/c36-30(32-29-16-7-6-15-28(29)31(37)34-17-8-1-2-9-18-34)26-12-10-11-25(23-26)24-33-19-21-35(22-20-33)40(38,39)27-13-4-3-5-14-27/h3-7,10-16,23H,1-2,8-9,17-22,24H2,(H,32,36)
InChIKeyUYNAXYSRBBLHMD-UHFFFAOYSA-N
XLogP4.46
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-acetylphenyl)-3-(4-benzylpiperazin-1-yl)sulfonylbenzamide
CID 42993180
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 38097553
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenoxyphenyl)benzamide
CID 38099477
N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 38099909
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-difluorophenyl)benzamide
CID 43923148
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 38099687
N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide
CID 43925690
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925182
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide
CID 38102818
3-(azepan-1-ylsulfonyl)-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 15996952
N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43923588

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide?
The IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide (CID 43925510) is N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide is O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1cccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide?
The InChIKey is UYNAXYSRBBLHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4S/c36-30(32-29-16-7-6-15-28(29)31(37)34-17-8-1-2-9-18-34)26-12-10-11-25(23-26)24-33-19-21-35(22-20-33)40(38,39)27-13-4-3-5-14-27/h3-7,10-16,23H,1-2,8-9,17-22,24H2,(H,32,36).
What are the key properties of N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide?
N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide has a molecular weight of 560.72 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 43925510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).