N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide

C27H36N4O4S — CID 38099909

IUPACN-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C27H36N4O4S/c1-2-36(34,35)31-19-17-29(18-20-31)21-22-11-13-23(14-12-22)26(32)28-25-10-6-5-9-24(25)27(33)30-15-7-3-4-8-16-30/h5-6,9-14H,2-4,7-8,15-21H2,1H3,(H,28,32)
InChIKeyUMYCVRNHFRTIPM-UHFFFAOYSA-N
MW512.68 g/mol
LogP3.42
Rot. Bonds7

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

N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide (PubChem CID 38099909) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
PubChem CID38099909
Molecular FormulaC27H36N4O4S
Molecular Weight512.68 g/mol
Exact Mass512.25
IUPAC NameN-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C27H36N4O4S/c1-2-36(34,35)31-19-17-29(18-20-31)21-22-11-13-23(14-12-22)26(32)28-25-10-6-5-9-24(25)27(33)30-15-7-3-4-8-16-30/h5-6,9-14H,2-4,7-8,15-21H2,1H3,(H,28,32)
InChIKeyUMYCVRNHFRTIPM-UHFFFAOYSA-N
XLogP3.42
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 38099687
2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-propylbenzamide
CID 38097121
1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 4938376
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 43921389
2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide
CID 43923542
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 38097553
N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43925510
4-(azepan-1-ylmethyl)-N-(2-ethylphenyl)benzamide
CID 43919325
2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 38100390
2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-N-propan-2-ylbenzamide
CID 41465528
N-[2-(azepane-1-carbonyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 43925512
N-[(2S)-butan-2-yl]-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]benzamide
CID 41454477

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide (CID 38099909) is N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide is CCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)cc2)CC1.
What is the InChIKey of N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
The InChIKey is UMYCVRNHFRTIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-2-36(34,35)31-19-17-29(18-20-31)21-22-11-13-23(14-12-22)26(32)28-25-10-6-5-9-24(25)27(33)30-15-7-3-4-8-16-30/h5-6,9-14H,2-4,7-8,15-21H2,1H3,(H,28,32).
What are the key properties of N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide?
N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide has a molecular weight of 512.68 g/mol, XLogP of 3.42, 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]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 38099909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).