phenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate

C19H22N2O4S — CID 110799321

IUPACphenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCc1ccccc1S(=O)(=O)N1CCCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C19H22N2O4S/c1-16-8-5-6-11-18(16)26(23,24)21-13-7-12-20(14-15-21)19(22)25-17-9-3-2-4-10-17/h2-6,8-11H,7,12-15H2,1H3
InChIKeyQRCUHPPTKGRTNG-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.89
Rot. Bonds3

About phenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate

phenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 110799321) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is phenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID110799321
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namephenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCc1ccccc1S(=O)(=O)N1CCCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C19H22N2O4S/c1-16-8-5-6-11-18(16)26(23,24)21-13-7-12-20(14-15-21)19(22)25-17-9-3-2-4-10-17/h2-6,8-11H,7,12-15H2,1H3
InChIKeyQRCUHPPTKGRTNG-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-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799319
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
phenyl 4-sulfamoylpiperazine-1-carboxylate
CID 61132871
(3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110798274
phenyl 4-methyl-1,4-diazepane-1-carboxylate
CID 60637805
cyclopentyl-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110364822
2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081524
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435
[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 110810557
ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate
CID 113074705
phenyl 4-tert-butylpiperazine-1-carboxylate
CID 61068784

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of phenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate (CID 110799321) is phenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for phenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for phenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate is Cc1ccccc1S(=O)(=O)N1CCCN(C(=O)Oc2ccccc2)CC1.
What is the InChIKey of phenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is QRCUHPPTKGRTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-16-8-5-6-11-18(16)26(23,24)21-13-7-12-20(14-15-21)19(22)25-17-9-3-2-4-10-17/h2-6,8-11H,7,12-15H2,1H3.
What are the key properties of phenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
phenyl 4-(2-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-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110799321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).