N-(4-methylphenyl)sulfonyl-N'-[(2S)-1-phenylpropan-2-yl]carbamimidate

C17H19N2O3S- — CID 51371490

IUPACN-(4-methylphenyl)sulfonyl-N'-[(2S)-1-phenylpropan-2-yl]carbamimidate
SMILESCc1ccc(S(=O)(=O)N/C([O-])=N/[C@@H](C)Cc2ccccc2)cc1
InChIInChI=1S/C17H20N2O3S/c1-13-8-10-16(11-9-13)23(21,22)19-17(20)18-14(2)12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H2,18,19,20)/p-1/t14-/m0/s1
InChIKeyXILWEASNBDKGSA-AWEZNQCLSA-M
MW331.42 g/mol
LogP1.62
Rot. Bonds5

About N-(4-methylphenyl)sulfonyl-N'-[(2S)-1-phenylpropan-2-yl]carbamimidate

N-(4-methylphenyl)sulfonyl-N'-[(2S)-1-phenylpropan-2-yl]carbamimidate (PubChem CID 51371490) has the molecular formula C17H19N2O3S- and a molecular weight of 331.42 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfonyl-N'-[(2S)-1-phenylpropan-2-yl]carbamimidate.

Molecular Properties

Compound NameN-(4-methylphenyl)sulfonyl-N'-[(2S)-1-phenylpropan-2-yl]carbamimidate
PubChem CID51371490
Molecular FormulaC17H19N2O3S-
Molecular Weight331.42 g/mol
Exact Mass331.11
IUPAC NameN-(4-methylphenyl)sulfonyl-N'-[(2S)-1-phenylpropan-2-yl]carbamimidate
SMILESCc1ccc(S(=O)(=O)N/C([O-])=N/[C@@H](C)Cc2ccccc2)cc1
InChIInChI=1S/C17H20N2O3S/c1-13-8-10-16(11-9-13)23(21,22)19-17(20)18-14(2)12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H2,18,19,20)/p-1/t14-/m0/s1
InChIKeyXILWEASNBDKGSA-AWEZNQCLSA-M
XLogP1.62
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate
CID 7472553
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide
CID 24802467
4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide
CID 71752636
N-[(2R)-1-chloro-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102467096
2-benzyl-N-(4-methylphenyl)sulfonylbenzamide
CID 132940994
2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]acetate
CID 7164051
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
4-methyl-N-[(2S)-1-phenylpentan-2-yl]benzenesulfonamide
CID 45102181

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)sulfonyl-N'-[(2S)-1-phenylpropan-2-yl]carbamimidate?
The IUPAC name of N-(4-methylphenyl)sulfonyl-N'-[(2S)-1-phenylpropan-2-yl]carbamimidate (CID 51371490) is N-(4-methylphenyl)sulfonyl-N'-[(2S)-1-phenylpropan-2-yl]carbamimidate.
What is the SMILES notation for N-(4-methylphenyl)sulfonyl-N'-[(2S)-1-phenylpropan-2-yl]carbamimidate?
The canonical SMILES for N-(4-methylphenyl)sulfonyl-N'-[(2S)-1-phenylpropan-2-yl]carbamimidate is Cc1ccc(S(=O)(=O)N/C([O-])=N/[C@@H](C)Cc2ccccc2)cc1.
What is the InChIKey of N-(4-methylphenyl)sulfonyl-N'-[(2S)-1-phenylpropan-2-yl]carbamimidate?
The InChIKey is XILWEASNBDKGSA-AWEZNQCLSA-M. The full InChI is InChI=1S/C17H20N2O3S/c1-13-8-10-16(11-9-13)23(21,22)19-17(20)18-14(2)12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H2,18,19,20)/p-1/t14-/m0/s1.
What are the key properties of N-(4-methylphenyl)sulfonyl-N'-[(2S)-1-phenylpropan-2-yl]carbamimidate?
N-(4-methylphenyl)sulfonyl-N'-[(2S)-1-phenylpropan-2-yl]carbamimidate has a molecular weight of 331.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)sulfonyl-N'-[(2S)-1-phenylpropan-2-yl]carbamimidate is sourced from PubChem (CID 51371490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).