phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate

C19H22N2O4S — CID 110799319

IUPACphenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCc1cccc(S(=O)(=O)N2CCCN(C(=O)Oc3ccccc3)CC2)c1
InChIInChI=1S/C19H22N2O4S/c1-16-7-5-10-18(15-16)26(23,24)21-12-6-11-20(13-14-21)19(22)25-17-8-3-2-4-9-17/h2-5,7-10,15H,6,11-14H2,1H3
InChIKeyCBYKQDAKJUWYDD-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.89
Rot. Bonds3

About phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate

phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 110799319) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID110799319
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namephenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCc1cccc(S(=O)(=O)N2CCCN(C(=O)Oc3ccccc3)CC2)c1
InChIInChI=1S/C19H22N2O4S/c1-16-7-5-10-18(15-16)26(23,24)21-12-6-11-20(13-14-21)19(22)25-17-8-3-2-4-9-17/h2-5,7-10,15H,6,11-14H2,1H3
InChIKeyCBYKQDAKJUWYDD-UHFFFAOYSA-N
XLogP2.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799321
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799404
1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797265
2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62825341
phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate
CID 9116146
[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810509
phenyl 4-sulfamoylpiperazine-1-carboxylate
CID 61132871
1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797804
phenyl 4-methyl-1,4-diazepane-1-carboxylate
CID 60637805
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 112823143

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate (CID 110799319) is phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate is Cc1cccc(S(=O)(=O)N2CCCN(C(=O)Oc3ccccc3)CC2)c1.
What is the InChIKey of phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is CBYKQDAKJUWYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-16-7-5-10-18(15-16)26(23,24)21-12-6-11-20(13-14-21)19(22)25-17-8-3-2-4-9-17/h2-5,7-10,15H,6,11-14H2,1H3.
What are the key properties of phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110799319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).