benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate

C21H26N2O4S — CID 50906329

IUPACbenzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H26N2O4S/c1-16-11-13-18(14-12-16)28(25,26)23-20-10-6-5-9-19(20)22-21(24)27-15-17-7-3-2-4-8-17/h2-4,7-8,11-14,19-20,23H,5-6,9-10,15H2,1H3,(H,22,24)/t19-,20-/m1/s1
InChIKeyVAVGHDHJNFIQTK-WOJBJXKFSA-N
MW402.52 g/mol
LogP3.51
Rot. Bonds6

About benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate

benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate (PubChem CID 50906329) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate
PubChem CID50906329
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Namebenzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H26N2O4S/c1-16-11-13-18(14-12-16)28(25,26)23-20-10-6-5-9-19(20)22-21(24)27-15-17-7-3-2-4-8-17/h2-4,7-8,11-14,19-20,23H,5-6,9-10,15H2,1H3,(H,22,24)/t19-,20-/m1/s1
InChIKeyVAVGHDHJNFIQTK-WOJBJXKFSA-N
XLogP3.51
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate
CID 177357731
N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;benzene;ruthenium
CID 87792352
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate
CID 53384267
2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 96552250
benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate
CID 96552542
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
cis-(1R,2S)-2-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
CID 11921385
N-[(1R,2R)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;ruthenium;1,2-xylene
CID 87832086
benzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate
CID 123991953

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate (CID 50906329) is benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate is Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate?
The InChIKey is VAVGHDHJNFIQTK-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16-11-13-18(14-12-16)28(25,26)23-20-10-6-5-9-19(20)22-21(24)27-15-17-7-3-2-4-8-17/h2-4,7-8,11-14,19-20,23H,5-6,9-10,15H2,1H3,(H,22,24)/t19-,20-/m1/s1.
What are the key properties of benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate?
benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate has a molecular weight of 402.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 50906329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).