(2S)-3-[3-[(2-chlorophenyl)carbamoyl]-4-methoxyphenyl]sulfonyl-2-methylpropanoic acid;sulfane

C18H20ClNO6S2 — CID 158916242

IUPAC(2S)-3-[3-[(2-chlorophenyl)carbamoyl]-4-methoxyphenyl]sulfonyl-2-methylpropanoic acid;sulfane
SMILESCOc1ccc(S(=O)(=O)C[C@@H](C)C(=O)O)cc1C(=O)Nc1ccccc1Cl.S
InChIInChI=1S/C18H18ClNO6S.H2S/c1-11(18(22)23)10-27(24,25)12-7-8-16(26-2)13(9-12)17(21)20-15-6-4-3-5-14(15)19;/h3-9,11H,10H2,1-2H3,(H,20,21)(H,22,23);1H2/t11-;/m1./s1
InChIKeyJHGMFEJLZAJOCL-RFVHGSKJSA-N
MW445.95 g/mol
LogP3.21
Rot. Bonds7

About (2S)-3-[3-[(2-chlorophenyl)carbamoyl]-4-methoxyphenyl]sulfonyl-2-methylpropanoic acid;sulfane

(2S)-3-[3-[(2-chlorophenyl)carbamoyl]-4-methoxyphenyl]sulfonyl-2-methylpropanoic acid;sulfane (PubChem CID 158916242) has the molecular formula C18H20ClNO6S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is (2S)-3-[3-[(2-chlorophenyl)carbamoyl]-4-methoxyphenyl]sulfonyl-2-methylpropanoic acid;sulfane.

Molecular Properties

Compound Name(2S)-3-[3-[(2-chlorophenyl)carbamoyl]-4-methoxyphenyl]sulfonyl-2-methylpropanoic acid;sulfane
PubChem CID158916242
Molecular FormulaC18H20ClNO6S2
Molecular Weight445.95 g/mol
Exact Mass445.04
IUPAC Name(2S)-3-[3-[(2-chlorophenyl)carbamoyl]-4-methoxyphenyl]sulfonyl-2-methylpropanoic acid;sulfane
SMILESCOc1ccc(S(=O)(=O)C[C@@H](C)C(=O)O)cc1C(=O)Nc1ccccc1Cl.S
InChIInChI=1S/C18H18ClNO6S.H2S/c1-11(18(22)23)10-27(24,25)12-7-8-16(26-2)13(9-12)17(21)20-15-6-4-3-5-14(15)19;/h3-9,11H,10H2,1-2H3,(H,20,21)(H,22,23);1H2/t11-;/m1./s1
InChIKeyJHGMFEJLZAJOCL-RFVHGSKJSA-N
XLogP3.21
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-Chlorophenyl)-4-hydroxy-3-(4-methoxybenzenesulfonyl)-2-oxo-1,2-dihydroquinoline-7-carboxamide
CID 54677713
5-dodecylsulfonyl-2-hydroxy-N-(4-methoxyphenyl)benzamide
CID 13550313
Cambridge id 7106176
CID 1332566
2-[[4-[(4-Chlorobenzoyl)amino]phenyl]sulfonylmethyl]-3-(3-fluorophenoxy)propanoic acid
CID 23505523
N-(2-chloro-4-fluorophenyl)-5-[(3-hydroxycyclobutyl)sulfamoyl]-2-methoxybenzamide
CID 146237321
N-(2-chloro-5-fluorophenyl)-5-[(3-hydroxycyclobutyl)sulfamoyl]-2-methoxybenzamide
CID 146237326
N-(2-chloro-4-fluorophenyl)-2-methoxy-5-(methylsulfamoyl)benzamide
CID 146255954
5-(cyclopropylmethylsulfonyl)-N-(4-fluorophenyl)-2-methoxybenzamide
CID 146735128
N-(4-fluorophenyl)-5-[[(3S)-3-hydroxycyclopentyl]methylsulfonyl]-2-methoxybenzamide
CID 146793319
N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(4-hydroxycyclohexyl)methylsulfonyl]-2-methoxybenzamide
CID 146797328
N-[3-(difluoromethyl)-4-fluorophenyl]-5-[(3-hydroxycyclobutyl)methylsulfonyl]-2-methoxybenzamide
CID 146810079
5-(cyclobutylmethylsulfonyl)-N-(4-fluorophenyl)-2-methoxybenzamide
CID 148200309

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(2-chlorophenyl)carbamoyl]-4-methoxyphenyl]sulfonyl-2-methylpropanoic acid;sulfane?
The IUPAC name of (2S)-3-[3-[(2-chlorophenyl)carbamoyl]-4-methoxyphenyl]sulfonyl-2-methylpropanoic acid;sulfane (CID 158916242) is (2S)-3-[3-[(2-chlorophenyl)carbamoyl]-4-methoxyphenyl]sulfonyl-2-methylpropanoic acid;sulfane.
What is the SMILES notation for (2S)-3-[3-[(2-chlorophenyl)carbamoyl]-4-methoxyphenyl]sulfonyl-2-methylpropanoic acid;sulfane?
The canonical SMILES for (2S)-3-[3-[(2-chlorophenyl)carbamoyl]-4-methoxyphenyl]sulfonyl-2-methylpropanoic acid;sulfane is COc1ccc(S(=O)(=O)C[C@@H](C)C(=O)O)cc1C(=O)Nc1ccccc1Cl.S.
What is the InChIKey of (2S)-3-[3-[(2-chlorophenyl)carbamoyl]-4-methoxyphenyl]sulfonyl-2-methylpropanoic acid;sulfane?
The InChIKey is JHGMFEJLZAJOCL-RFVHGSKJSA-N. The full InChI is InChI=1S/C18H18ClNO6S.H2S/c1-11(18(22)23)10-27(24,25)12-7-8-16(26-2)13(9-12)17(21)20-15-6-4-3-5-14(15)19;/h3-9,11H,10H2,1-2H3,(H,20,21)(H,22,23);1H2/t11-;/m1./s1.
What are the key properties of (2S)-3-[3-[(2-chlorophenyl)carbamoyl]-4-methoxyphenyl]sulfonyl-2-methylpropanoic acid;sulfane?
(2S)-3-[3-[(2-chlorophenyl)carbamoyl]-4-methoxyphenyl]sulfonyl-2-methylpropanoic acid;sulfane has a molecular weight of 445.95 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[(2-chlorophenyl)carbamoyl]-4-methoxyphenyl]sulfonyl-2-methylpropanoic acid;sulfane is sourced from PubChem (CID 158916242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).