(2S)-2-benzylsulfanyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide

C18H22N2O3S2 — CID 126135835

IUPAC(2S)-2-benzylsulfanyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C18H22N2O3S2/c1-14(24-13-15-8-5-4-6-9-15)18(21)19-16-10-7-11-17(12-16)20(2)25(3,22)23/h4-12,14H,13H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyKDJUSXDIIRREIQ-AWEZNQCLSA-N
MW378.52 g/mol
LogP3.34
Rot. Bonds7

About (2S)-2-benzylsulfanyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide

(2S)-2-benzylsulfanyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide (PubChem CID 126135835) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide
PubChem CID126135835
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name(2S)-2-benzylsulfanyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C18H22N2O3S2/c1-14(24-13-15-8-5-4-6-9-15)18(21)19-16-10-7-11-17(12-16)20(2)25(3,22)23/h4-12,14H,13H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyKDJUSXDIIRREIQ-AWEZNQCLSA-N
XLogP3.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[methyl(methylsulfonyl)amino]phenyl]-2-phenylsulfanylpropanamide
CID 2942864
(2R)-N-(3-acetamidophenyl)-2-benzylsulfanylpropanamide
CID 7389232
2-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide
CID 56920914
(2S)-2-benzylsulfanyl-N-(3-chlorophenyl)propanamide
CID 846629
(2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide
CID 1095209
(2S)-2-[methyl(methylsulfonyl)amino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]-2-phenylacetamide
CID 125054821
(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
CID 2271946
1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100583194
(2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2647848
(2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide
CID 1257680
2-benzylsulfanyl-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide
CID 55778351
(2S)-2-benzylsulfanyl-N-[4-(diethylsulfamoyl)phenyl]propanamide
CID 1007969

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide (CID 126135835) is (2S)-2-benzylsulfanyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide is C[C@H](SCc1ccccc1)C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide?
The InChIKey is KDJUSXDIIRREIQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-14(24-13-15-8-5-4-6-9-15)18(21)19-16-10-7-11-17(12-16)20(2)25(3,22)23/h4-12,14H,13H2,1-3H3,(H,19,21)/t14-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide?
(2S)-2-benzylsulfanyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide has a molecular weight of 378.52 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide is sourced from PubChem (CID 126135835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).