methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate

C25H25ClN2O5S — CID 130473628

IUPACmethyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2ccc(NC(=O)N[C@@H](C)c3cccc(C)c3Cl)cc2)cc1
InChIInChI=1S/C25H25ClN2O5S/c1-16-5-4-6-22(23(16)26)17(2)27-25(30)28-20-11-13-21(14-12-20)34(31,32)15-18-7-9-19(10-8-18)24(29)33-3/h4-14,17H,15H2,1-3H3,(H2,27,28,30)/t17-/m0/s1
InChIKeyPNMCGTTXHHLYHD-KRWDZBQOSA-N
MW501.00 g/mol
LogP5.29
Rot. Bonds7

About methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate

methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate (PubChem CID 130473628) has the molecular formula C25H25ClN2O5S and a molecular weight of 501.00 g/mol. Its IUPAC name is methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate
PubChem CID130473628
Molecular FormulaC25H25ClN2O5S
Molecular Weight501.00 g/mol
Exact Mass500.12
IUPAC Namemethyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2ccc(NC(=O)N[C@@H](C)c3cccc(C)c3Cl)cc2)cc1
InChIInChI=1S/C25H25ClN2O5S/c1-16-5-4-6-22(23(16)26)17(2)27-25(30)28-20-11-13-21(14-12-20)34(31,32)15-18-7-9-19(10-8-18)24(29)33-3/h4-14,17H,15H2,1-3H3,(H2,27,28,30)/t17-/m0/s1
InChIKeyPNMCGTTXHHLYHD-KRWDZBQOSA-N
XLogP5.29
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.00
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate with MolForge

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Related Compounds

1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea
CID 130473632
1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447405
1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130467001
methyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate
CID 130466969
1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 130447247
1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
CID 130447234
1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447352
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447567
1-[1-(2-chloro-3-methylphenyl)ethyl]-3-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]urea
CID 145372846
methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate
CID 17225120
1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447345
4-(benzenesulfonylmethyl)-N-[1-(2-chlorophenyl)ethyl]benzamide
CID 55758138

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate (CID 130473628) is methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)c2ccc(NC(=O)N[C@@H](C)c3cccc(C)c3Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate?
The InChIKey is PNMCGTTXHHLYHD-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25ClN2O5S/c1-16-5-4-6-22(23(16)26)17(2)27-25(30)28-20-11-13-21(14-12-20)34(31,32)15-18-7-9-19(10-8-18)24(29)33-3/h4-14,17H,15H2,1-3H3,(H2,27,28,30)/t17-/m0/s1.
What are the key properties of methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate?
methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate has a molecular weight of 501.00 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate is sourced from PubChem (CID 130473628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).