(2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide

C16H18N2O3S2 — CID 2647848

IUPAC(2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H18N2O3S2/c1-12(22-11-13-5-3-2-4-6-13)16(19)18-14-7-9-15(10-8-14)23(17,20)21/h2-10,12H,11H2,1H3,(H,18,19)(H2,17,20,21)/t12-/m0/s1
InChIKeyLTWYJQLPZOECIV-LBPRGKRZSA-N
MW350.46 g/mol
LogP2.59
Rot. Bonds6

About (2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide

(2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide (PubChem CID 2647848) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide
PubChem CID2647848
Molecular FormulaC16H18N2O3S2
Molecular Weight350.46 g/mol
Exact Mass350.08
IUPAC Name(2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H18N2O3S2/c1-12(22-11-13-5-3-2-4-6-13)16(19)18-14-7-9-15(10-8-14)23(17,20)21/h2-10,12H,11H2,1H3,(H,18,19)(H2,17,20,21)/t12-/m0/s1
InChIKeyLTWYJQLPZOECIV-LBPRGKRZSA-N
XLogP2.59
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-benzylsulfanyl-N-[4-(diethylsulfamoyl)phenyl]propanamide
CID 1007969
(2S)-2-benzylsulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 93487007
(2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide
CID 1257680
(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
CID 2271946
2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 133244520
(2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 40753519
(2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100500248
(2R)-N-(3-acetamidophenyl)-2-benzylsulfanylpropanamide
CID 7389232
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
2-(benzenesulfonyl)-N-(4-sulfamoylphenyl)propanamide
CID 164613992
(2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide
CID 95288755
2-benzylsulfanyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 17297277

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide (CID 2647848) is (2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide is C[C@H](SCc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is LTWYJQLPZOECIV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-12(22-11-13-5-3-2-4-6-13)16(19)18-14-7-9-15(10-8-14)23(17,20)21/h2-10,12H,11H2,1H3,(H,18,19)(H2,17,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide?
(2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 350.46 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 2647848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).