methyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate

C18H21ClN2O4S — CID 124573264

IUPACmethyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC[C@H](c2ccccc2)N(C)C)cc1Cl
InChIInChI=1S/C18H21ClN2O4S/c1-21(2)17(13-7-5-4-6-8-13)12-20-26(23,24)14-9-10-15(16(19)11-14)18(22)25-3/h4-11,17,20H,12H2,1-3H3/t17-/m1/s1
InChIKeyKVLRJGQACPEMSX-QGZVFWFLSA-N
MW396.90 g/mol
LogP2.71
Rot. Bonds7

About methyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate

methyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate (PubChem CID 124573264) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is methyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate
PubChem CID124573264
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC Namemethyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC[C@H](c2ccccc2)N(C)C)cc1Cl
InChIInChI=1S/C18H21ClN2O4S/c1-21(2)17(13-7-5-4-6-8-13)12-20-26(23,24)14-9-10-15(16(19)11-14)18(22)25-3/h4-11,17,20H,12H2,1-3H3/t17-/m1/s1
InChIKeyKVLRJGQACPEMSX-QGZVFWFLSA-N
XLogP2.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(2R)-2-amino-2-phenylethyl]sulfamoyl]-2-chlorobenzoate
CID 124687144
3-chloro-N-[2-(dimethylamino)-2-phenylethyl]benzenesulfonamide
CID 44903192
4-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2468122
4-acetyl-N-[2-(dimethylamino)-2-phenylethyl]benzenesulfonamide
CID 4883799
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 975376
6-chloro-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-sulfonamide
CID 110301918
methyl 2-chloro-4-[[(2S)-2-(1,3-thiazol-2-yl)propyl]sulfamoyl]benzoate
CID 124618800
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119043378
3-chloro-4-methoxy-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 37498470
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 51169696
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate (CID 124573264) is methyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NC[C@H](c2ccccc2)N(C)C)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate?
The InChIKey is KVLRJGQACPEMSX-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c1-21(2)17(13-7-5-4-6-8-13)12-20-26(23,24)14-9-10-15(16(19)11-14)18(22)25-3/h4-11,17,20H,12H2,1-3H3/t17-/m1/s1.
What are the key properties of methyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate?
methyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate has a molecular weight of 396.90 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate is sourced from PubChem (CID 124573264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).