benzyl N-[benzenesulfonyl(cyclohexyl)methyl]carbamate

C21H25NO4S — CID 10971105

IUPACbenzyl N-[benzenesulfonyl(cyclohexyl)methyl]carbamate
SMILESO=C(NC(C1CCCCC1)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H25NO4S/c23-21(26-16-17-10-4-1-5-11-17)22-20(18-12-6-2-7-13-18)27(24,25)19-14-8-3-9-15-19/h1,3-5,8-11,14-15,18,20H,2,6-7,12-13,16H2,(H,22,23)
InChIKeyQRMXSYCHKOEBFE-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.29
Rot. Bonds6

About benzyl N-[benzenesulfonyl(cyclohexyl)methyl]carbamate

benzyl N-[benzenesulfonyl(cyclohexyl)methyl]carbamate (PubChem CID 10971105) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is benzyl N-[benzenesulfonyl(cyclohexyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[benzenesulfonyl(cyclohexyl)methyl]carbamate
PubChem CID10971105
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Namebenzyl N-[benzenesulfonyl(cyclohexyl)methyl]carbamate
SMILESO=C(NC(C1CCCCC1)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H25NO4S/c23-21(26-16-17-10-4-1-5-11-17)22-20(18-12-6-2-7-13-18)27(24,25)19-14-8-3-9-15-19/h1,3-5,8-11,14-15,18,20H,2,6-7,12-13,16H2,(H,22,23)
InChIKeyQRMXSYCHKOEBFE-UHFFFAOYSA-N
XLogP4.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[benzenesulfonyl(cyclohexyl)methyl]carbamate?
The IUPAC name of benzyl N-[benzenesulfonyl(cyclohexyl)methyl]carbamate (CID 10971105) is benzyl N-[benzenesulfonyl(cyclohexyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[benzenesulfonyl(cyclohexyl)methyl]carbamate?
The canonical SMILES for benzyl N-[benzenesulfonyl(cyclohexyl)methyl]carbamate is O=C(NC(C1CCCCC1)S(=O)(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[benzenesulfonyl(cyclohexyl)methyl]carbamate?
The InChIKey is QRMXSYCHKOEBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c23-21(26-16-17-10-4-1-5-11-17)22-20(18-12-6-2-7-13-18)27(24,25)19-14-8-3-9-15-19/h1,3-5,8-11,14-15,18,20H,2,6-7,12-13,16H2,(H,22,23).
What are the key properties of benzyl N-[benzenesulfonyl(cyclohexyl)methyl]carbamate?
benzyl N-[benzenesulfonyl(cyclohexyl)methyl]carbamate has a molecular weight of 387.50 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[benzenesulfonyl(cyclohexyl)methyl]carbamate is sourced from PubChem (CID 10971105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).