benzyl (2R)-2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(4-methylcyclohexyl)amino]acetate

C23H29NO6S — CID 54455403

IUPACbenzyl (2R)-2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(4-methylcyclohexyl)amino]acetate
SMILESCOc1ccc(S(=O)(=O)N(C2CCC(C)CC2)[C@H](O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H29NO6S/c1-17-8-10-19(11-9-17)24(31(27,28)21-14-12-20(29-2)13-15-21)22(25)23(26)30-16-18-6-4-3-5-7-18/h3-7,12-15,17,19,22,25H,8-11,16H2,1-2H3/t17?,19?,22-/m1/s1
InChIKeyWXVYCSIXUKTBHY-RKOYOZNISA-N
MW447.55 g/mol
LogP3.33
Rot. Bonds8

About benzyl (2R)-2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(4-methylcyclohexyl)amino]acetate

benzyl (2R)-2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(4-methylcyclohexyl)amino]acetate (PubChem CID 54455403) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is benzyl (2R)-2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(4-methylcyclohexyl)amino]acetate.

Molecular Properties

Compound Namebenzyl (2R)-2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(4-methylcyclohexyl)amino]acetate
PubChem CID54455403
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Namebenzyl (2R)-2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(4-methylcyclohexyl)amino]acetate
SMILESCOc1ccc(S(=O)(=O)N(C2CCC(C)CC2)[C@H](O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H29NO6S/c1-17-8-10-19(11-9-17)24(31(27,28)21-14-12-20(29-2)13-15-21)22(25)23(26)30-16-18-6-4-3-5-7-18/h3-7,12-15,17,19,22,25H,8-11,16H2,1-2H3/t17?,19?,22-/m1/s1
InChIKeyWXVYCSIXUKTBHY-RKOYOZNISA-N
XLogP3.33
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine
CID 70098521
N-benzyl-N-(1-cyclopropylethyl)-4-methoxybenzenesulfonamide
CID 4825022
benzyl N-(4-methylcyclohexyl)-N-phenylcarbamate
CID 71093991
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
benzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate
CID 134877448
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
benzyl N-[(4-methylcyclohexyl)sulfamoyl]carbamate
CID 86617683
benzyl N-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]carbamate
CID 60596354

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(4-methylcyclohexyl)amino]acetate?
The IUPAC name of benzyl (2R)-2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(4-methylcyclohexyl)amino]acetate (CID 54455403) is benzyl (2R)-2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(4-methylcyclohexyl)amino]acetate.
What is the SMILES notation for benzyl (2R)-2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(4-methylcyclohexyl)amino]acetate?
The canonical SMILES for benzyl (2R)-2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(4-methylcyclohexyl)amino]acetate is COc1ccc(S(=O)(=O)N(C2CCC(C)CC2)[C@H](O)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2R)-2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(4-methylcyclohexyl)amino]acetate?
The InChIKey is WXVYCSIXUKTBHY-RKOYOZNISA-N. The full InChI is InChI=1S/C23H29NO6S/c1-17-8-10-19(11-9-17)24(31(27,28)21-14-12-20(29-2)13-15-21)22(25)23(26)30-16-18-6-4-3-5-7-18/h3-7,12-15,17,19,22,25H,8-11,16H2,1-2H3/t17?,19?,22-/m1/s1.
What are the key properties of benzyl (2R)-2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(4-methylcyclohexyl)amino]acetate?
benzyl (2R)-2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(4-methylcyclohexyl)amino]acetate has a molecular weight of 447.55 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(4-methylcyclohexyl)amino]acetate is sourced from PubChem (CID 54455403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).