dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate

C27H29NO6S — CID 138976216

IUPACdimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate
SMILESCOC(=O)CC(Cc1ccccc1)(C(=O)OC)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C27H29NO6S/c1-20-14-16-23(17-15-20)35(31,32)28-25(22-12-8-5-9-13-22)27(26(30)34-3,19-24(29)33-2)18-21-10-6-4-7-11-21/h4-17,25,28H,18-19H2,1-3H3
InChIKeyYMPDNMHVZOSERA-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.98
Rot. Bonds10

About dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate

dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate (PubChem CID 138976216) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate.

Molecular Properties

Compound Namedimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate
PubChem CID138976216
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Namedimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate
SMILESCOC(=O)CC(Cc1ccccc1)(C(=O)OC)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C27H29NO6S/c1-20-14-16-23(17-15-20)35(31,32)28-25(22-12-8-5-9-13-22)27(26(30)34-3,19-24(29)33-2)18-21-10-6-4-7-11-21/h4-17,25,28H,18-19H2,1-3H3
InChIKeyYMPDNMHVZOSERA-UHFFFAOYSA-N
XLogP3.98
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-benzyl-4-methoxy-2-methoxycarbonyl-4-oxo-1-phenylbutyl)-(4-methylphenyl)sulfonylazanide;cobalt
CID 138976217
methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 71614799
ethyl (2R,3S)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 71614605
ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 71615190
N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 26599279
ethyl (2R,3R)-3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate
CID 71615001
ethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate
CID 78134123
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
CID 139616765
N-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24799695
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate?
The IUPAC name of dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate (CID 138976216) is dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate.
What is the SMILES notation for dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate?
The canonical SMILES for dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate is COC(=O)CC(Cc1ccccc1)(C(=O)OC)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate?
The InChIKey is YMPDNMHVZOSERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-20-14-16-23(17-15-20)35(31,32)28-25(22-12-8-5-9-13-22)27(26(30)34-3,19-24(29)33-2)18-21-10-6-4-7-11-21/h4-17,25,28H,18-19H2,1-3H3.
What are the key properties of dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate?
dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate has a molecular weight of 495.60 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate is sourced from PubChem (CID 138976216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).