(2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide

C20H24N2O3S2 — CID 9404178

IUPAC(2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCc1ccc(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C20H24N2O3S2/c1-15-8-10-18(11-9-15)26-16(2)20(23)21-17-6-5-7-19(14-17)27(24,25)22-12-3-4-13-22/h5-11,14,16H,3-4,12-13H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyDQAKNNYNDVBJKH-INIZCTEOSA-N
MW404.56 g/mol
LogP3.90
Rot. Bonds6

About (2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide

(2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 9404178) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is (2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID9404178
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name(2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCc1ccc(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C20H24N2O3S2/c1-15-8-10-18(11-9-15)26-16(2)20(23)21-17-6-5-7-19(14-17)27(24,25)22-12-3-4-13-22/h5-11,14,16H,3-4,12-13H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyDQAKNNYNDVBJKH-INIZCTEOSA-N
XLogP3.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 26592832
(2S)-2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7284377
2-(4-bromophenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 4821866
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)propanamide
CID 55508617
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 55640216
(2R)-N-(3-chlorophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 894028
(2S)-2-(4-methylphenyl)sulfanyl-N-(3-methylsulfanylphenyl)propanamide
CID 951511
2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 62855752
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(3-piperidin-1-ylsulfonylphenyl)propanamide
CID 55308746
N-(3-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2942646
(2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 40880076
4-[(4-methylphenyl)sulfamoyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3291501

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 9404178) is (2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide is Cc1ccc(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of (2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is DQAKNNYNDVBJKH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-15-8-10-18(11-9-15)26-16(2)20(23)21-17-6-5-7-19(14-17)27(24,25)22-12-3-4-13-22/h5-11,14,16H,3-4,12-13H2,1-2H3,(H,21,23)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 404.56 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 9404178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).