(2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate

C17H17N2O4S- — CID 7472553

IUPAC(2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate
SMILESCc1ccc(S(=O)(=O)N/C(=N/[C@@H](C)C(=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C17H18N2O4S/c1-12-8-10-15(11-9-12)24(22,23)19-16(18-13(2)17(20)21)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,18,19)(H,20,21)/p-1/t13-/m0/s1
InChIKeyDGRGXXXHTORCTD-ZDUSSCGKSA-M
MW345.40 g/mol
LogP0.86
Rot. Bonds5

About (2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate

(2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate (PubChem CID 7472553) has the molecular formula C17H17N2O4S- and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate
PubChem CID7472553
Molecular FormulaC17H17N2O4S-
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name(2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate
SMILESCc1ccc(S(=O)(=O)N/C(=N/[C@@H](C)C(=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C17H18N2O4S/c1-12-8-10-15(11-9-12)24(22,23)19-16(18-13(2)17(20)21)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,18,19)(H,20,21)/p-1/t13-/m0/s1
InChIKeyDGRGXXXHTORCTD-ZDUSSCGKSA-M
XLogP0.86
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]acetate
CID 7164051
N'-dichlorophosphoryl-N-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 3514861
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
N-(4-methylphenyl)sulfonyl-N'-[(2S)-1-phenylpropan-2-yl]carbamimidate
CID 51371490
1-benzamido-3-(4-methylphenyl)sulfonylurea
CID 4142958
1-benzhydryl-3-(4-methylphenyl)sulfonylurea
CID 1124078
(2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid
CID 36691003
4-methyl-N-(1-phenylethenyl)benzenesulfonamide
CID 11471299
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
4-methyl-N,N'-bis-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2340419
N-(benzenesulfonamido)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 11835108
(E)-3-(2-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenylprop-2-enamide
CID 164665573

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate?
The IUPAC name of (2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate (CID 7472553) is (2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate.
What is the SMILES notation for (2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate?
The canonical SMILES for (2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate is Cc1ccc(S(=O)(=O)N/C(=N/[C@@H](C)C(=O)[O-])c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate?
The InChIKey is DGRGXXXHTORCTD-ZDUSSCGKSA-M. The full InChI is InChI=1S/C17H18N2O4S/c1-12-8-10-15(11-9-12)24(22,23)19-16(18-13(2)17(20)21)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,18,19)(H,20,21)/p-1/t13-/m0/s1.
What are the key properties of (2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate?
(2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate has a molecular weight of 345.40 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate is sourced from PubChem (CID 7472553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).