3-(azepan-1-ylsulfonyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide

C27H31N3O3S — CID 55981939

IUPAC3-(azepan-1-ylsulfonyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccccc1CN(Cc1cccnc1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C27H31N3O3S/c1-22-10-4-5-12-25(22)21-29(20-23-11-9-15-28-19-23)27(31)24-13-8-14-26(18-24)34(32,33)30-16-6-2-3-7-17-30/h4-5,8-15,18-19H,2-3,6-7,16-17,20-21H2,1H3
InChIKeyWPEMZGRREHVMOZ-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.80
Rot. Bonds7

About 3-(azepan-1-ylsulfonyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide

3-(azepan-1-ylsulfonyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 55981939) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID55981939
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccccc1CN(Cc1cccnc1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C27H31N3O3S/c1-22-10-4-5-12-25(22)21-29(20-23-11-9-15-28-19-23)27(31)24-13-8-14-26(18-24)34(32,33)30-16-6-2-3-7-17-30/h4-5,8-15,18-19H,2-3,6-7,16-17,20-21H2,1H3
InChIKeyWPEMZGRREHVMOZ-UHFFFAOYSA-N
XLogP4.80
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methylphenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 55983221
N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55982334
N-benzyl-N-(2-phenylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 24980279
3-(diethylsulfamoyl)-4-methyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 55983350
4-[methyl-(4-methylphenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 55982328
3-(azepan-1-ylsulfonyl)-N-benzyl-N-(furan-2-ylmethyl)benzamide
CID 37429700
3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide
CID 43028012
N-[(4-ethylphenyl)methyl]-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 39738224
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzyl-N-ethylbenzamide
CID 19257293
3-(diethylsulfamoyl)-4-methoxy-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 55983352
2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid
CID 119205568
N-phenyl-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 55362996

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide (CID 55981939) is 3-(azepan-1-ylsulfonyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide is Cc1ccccc1CN(Cc1cccnc1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is WPEMZGRREHVMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-22-10-4-5-12-25(22)21-29(20-23-11-9-15-28-19-23)27(31)24-13-8-14-26(18-24)34(32,33)30-16-6-2-3-7-17-30/h4-5,8-15,18-19H,2-3,6-7,16-17,20-21H2,1H3.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide?
3-(azepan-1-ylsulfonyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 477.63 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 55981939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).