N-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide

C27H31N3O3S — CID 34743760

IUPACN-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCCN(Cc4ccccc4C)CC3)c2)c1
InChIInChI=1S/C27H31N3O3S/c1-21-8-5-12-25(18-21)28-34(32,33)26-13-6-11-23(19-26)27(31)30-15-7-14-29(16-17-30)20-24-10-4-3-9-22(24)2/h3-6,8-13,18-19,28H,7,14-17,20H2,1-2H3
InChIKeyDXLFXFDUNYWLSF-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.45
Rot. Bonds6

About N-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide

N-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide (PubChem CID 34743760) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
PubChem CID34743760
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC NameN-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCCN(Cc4ccccc4C)CC3)c2)c1
InChIInChI=1S/C27H31N3O3S/c1-21-8-5-12-25(18-21)28-34(32,33)26-13-6-11-23(19-26)27(31)30-15-7-14-29(16-17-30)20-24-10-4-3-9-22(24)2/h3-6,8-13,18-19,28H,7,14-17,20H2,1-2H3
InChIKeyDXLFXFDUNYWLSF-UHFFFAOYSA-N
XLogP4.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethylpiperazine-1-carbonyl)-N-(3-methylphenyl)benzenesulfonamide
CID 9336389
N-(3-methylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 24981729
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 34744032
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 38991805
N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 8641874
N-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 166193591
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-(3-methylphenyl)benzenesulfonamide
CID 24979802
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46441181
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
N-[(2-methylphenyl)methyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063280
3-(4-aminopiperidine-1-carbonyl)-N-(3-methylphenyl)benzenesulfonamide
CID 119373314
3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)benzenesulfonamide
CID 55348385

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide (CID 34743760) is N-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide is Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCCN(Cc4ccccc4C)CC3)c2)c1.
What is the InChIKey of N-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The InChIKey is DXLFXFDUNYWLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-21-8-5-12-25(18-21)28-34(32,33)26-13-6-11-23(19-26)27(31)30-15-7-14-29(16-17-30)20-24-10-4-3-9-22(24)2/h3-6,8-13,18-19,28H,7,14-17,20H2,1-2H3.
What are the key properties of N-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide?
N-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide has a molecular weight of 477.63 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 34743760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).