methyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate

C19H18ClN3O5S — CID 25117821

IUPACmethyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)n2ccc3ccc(Cl)cc32)cc1
InChIInChI=1S/C19H18ClN3O5S/c1-12(23-10-9-13-3-4-14(20)11-17(13)23)18(24)21-15-5-7-16(8-6-15)29(26,27)22-19(25)28-2/h3-12H,1-2H3,(H,21,24)(H,22,25)/t12-/m0/s1
InChIKeyWZKUZSUCWTZOLF-LBPRGKRZSA-N
MW435.89 g/mol
LogP3.54
Rot. Bonds5

About methyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate

methyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate (PubChem CID 25117821) has the molecular formula C19H18ClN3O5S and a molecular weight of 435.89 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate
PubChem CID25117821
Molecular FormulaC19H18ClN3O5S
Molecular Weight435.89 g/mol
Exact Mass435.07
IUPAC Namemethyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)n2ccc3ccc(Cl)cc32)cc1
InChIInChI=1S/C19H18ClN3O5S/c1-12(23-10-9-13-3-4-14(20)11-17(13)23)18(24)21-15-5-7-16(8-6-15)29(26,27)22-19(25)28-2/h3-12H,1-2H3,(H,21,24)(H,22,25)/t12-/m0/s1
InChIKeyWZKUZSUCWTZOLF-LBPRGKRZSA-N
XLogP3.54
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]sulfonylcarbamate;methyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;methyl N-[4-[[(2R)-2-(7-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
CID 158061657
ethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate
CID 91136011
methyl N-[4-[[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate
CID 25118183
(4-fluorophenyl) N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate
CID 25120295
N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcyclopropanecarboxamide;methyl N-[4-[2-(5-chloroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate;methyl N-[4-[[2-(3-cyanoindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
CID 160684202
methyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
CID 158855980
pent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate
CID 25117457
methyl N-[4-[[2-(5-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate
CID 137373673
methyl N-[4-[1-[2-(6-chloroindol-1-yl)acetyl]piperidin-4-yl]phenyl]sulfonylcarbamate;molecular hydrogen
CID 159692435
methyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
CID 161433660
methyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
CID 158590328
methyl N-[4-[[2-(3,5-dichlorophenoxy)acetyl]amino]phenyl]sulfonylcarbamate
CID 12818267

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate?
The IUPAC name of methyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate (CID 25117821) is methyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate.
What is the SMILES notation for methyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate?
The canonical SMILES for methyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate is COC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)n2ccc3ccc(Cl)cc32)cc1.
What is the InChIKey of methyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate?
The InChIKey is WZKUZSUCWTZOLF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18ClN3O5S/c1-12(23-10-9-13-3-4-14(20)11-17(13)23)18(24)21-15-5-7-16(8-6-15)29(26,27)22-19(25)28-2/h3-12H,1-2H3,(H,21,24)(H,22,25)/t12-/m0/s1.
What are the key properties of methyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate?
methyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate has a molecular weight of 435.89 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate is sourced from PubChem (CID 25117821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).