(3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C20H24N2O3S — CID 110798274

IUPAC(3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3C)CC2)c1
InChIInChI=1S/C20H24N2O3S/c1-16-7-5-9-18(15-16)20(23)21-11-6-12-22(14-13-21)26(24,25)19-10-4-3-8-17(19)2/h3-5,7-10,15H,6,11-14H2,1-2H3
InChIKeyYURJEQGSZQPZNR-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.84
Rot. Bonds3

About (3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

(3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 110798274) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID110798274
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3C)CC2)c1
InChIInChI=1S/C20H24N2O3S/c1-16-7-5-9-18(15-16)20(23)21-11-6-12-22(14-13-21)26(24,25)19-10-4-3-8-17(19)2/h3-5,7-10,15H,6,11-14H2,1-2H3
InChIKeyYURJEQGSZQPZNR-UHFFFAOYSA-N
XLogP2.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4812279
[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 112823143
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
CID 30808114
(3-methylphenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110294263
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
phenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799321
[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 110798205
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
N-cyclopentyl-4-(3-methylbenzoyl)piperazine-1-sulfonamide
CID 110632659
[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810509

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 110798274) is (3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is Cc1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3C)CC2)c1.
What is the InChIKey of (3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is YURJEQGSZQPZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-16-7-5-9-18(15-16)20(23)21-11-6-12-22(14-13-21)26(24,25)19-10-4-3-8-17(19)2/h3-5,7-10,15H,6,11-14H2,1-2H3.
What are the key properties of (3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
(3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 372.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110798274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).