(2S,4R)-1-(3-fluorophenyl)sulfonyl-N'-methyl-N'-(4-methylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide

C19H22FN3O5S3 — CID 87884495

IUPAC(2S,4R)-1-(3-fluorophenyl)sulfonyl-N'-methyl-N'-(4-methylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
SMILESCc1ccc(S(=O)(=O)N(C)NC(=O)[C@@H]2C[C@@H](S)CN2S(=O)(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C19H22FN3O5S3/c1-13-6-8-16(9-7-13)30(25,26)22(2)21-19(24)18-11-15(29)12-23(18)31(27,28)17-5-3-4-14(20)10-17/h3-10,15,18,29H,11-12H2,1-2H3,(H,21,24)/t15-,18+/m1/s1
InChIKeyRGNCVHSEARUOTR-QAPCUYQASA-N
MW487.60 g/mol
LogP1.55
Rot. Bonds6

About (2S,4R)-1-(3-fluorophenyl)sulfonyl-N'-methyl-N'-(4-methylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide

(2S,4R)-1-(3-fluorophenyl)sulfonyl-N'-methyl-N'-(4-methylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide (PubChem CID 87884495) has the molecular formula C19H22FN3O5S3 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2S,4R)-1-(3-fluorophenyl)sulfonyl-N'-methyl-N'-(4-methylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide.

Molecular Properties

Compound Name(2S,4R)-1-(3-fluorophenyl)sulfonyl-N'-methyl-N'-(4-methylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
PubChem CID87884495
Molecular FormulaC19H22FN3O5S3
Molecular Weight487.60 g/mol
Exact Mass487.07
IUPAC Name(2S,4R)-1-(3-fluorophenyl)sulfonyl-N'-methyl-N'-(4-methylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
SMILESCc1ccc(S(=O)(=O)N(C)NC(=O)[C@@H]2C[C@@H](S)CN2S(=O)(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C19H22FN3O5S3/c1-13-6-8-16(9-7-13)30(25,26)22(2)21-19(24)18-11-15(29)12-23(18)31(27,28)17-5-3-4-14(20)10-17/h3-10,15,18,29H,11-12H2,1-2H3,(H,21,24)/t15-,18+/m1/s1
InChIKeyRGNCVHSEARUOTR-QAPCUYQASA-N
XLogP1.55
TPSA103.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 87884613
(2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 87884560
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 27828098
(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid
CID 87884483
(2S,4R)-N-butyl-2-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]carbamoyl]-4-sulfanylpyrrolidine-1-sulfonamide
CID 87884523
4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 18618280
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
4-(3-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 51168489
methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate
CID 86585058
1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea
CID 87884537
(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 59886937

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(3-fluorophenyl)sulfonyl-N'-methyl-N'-(4-methylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide?
The IUPAC name of (2S,4R)-1-(3-fluorophenyl)sulfonyl-N'-methyl-N'-(4-methylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide (CID 87884495) is (2S,4R)-1-(3-fluorophenyl)sulfonyl-N'-methyl-N'-(4-methylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide.
What is the SMILES notation for (2S,4R)-1-(3-fluorophenyl)sulfonyl-N'-methyl-N'-(4-methylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide?
The canonical SMILES for (2S,4R)-1-(3-fluorophenyl)sulfonyl-N'-methyl-N'-(4-methylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide is Cc1ccc(S(=O)(=O)N(C)NC(=O)[C@@H]2C[C@@H](S)CN2S(=O)(=O)c2cccc(F)c2)cc1.
What is the InChIKey of (2S,4R)-1-(3-fluorophenyl)sulfonyl-N'-methyl-N'-(4-methylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide?
The InChIKey is RGNCVHSEARUOTR-QAPCUYQASA-N. The full InChI is InChI=1S/C19H22FN3O5S3/c1-13-6-8-16(9-7-13)30(25,26)22(2)21-19(24)18-11-15(29)12-23(18)31(27,28)17-5-3-4-14(20)10-17/h3-10,15,18,29H,11-12H2,1-2H3,(H,21,24)/t15-,18+/m1/s1.
What are the key properties of (2S,4R)-1-(3-fluorophenyl)sulfonyl-N'-methyl-N'-(4-methylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide?
(2S,4R)-1-(3-fluorophenyl)sulfonyl-N'-methyl-N'-(4-methylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide has a molecular weight of 487.60 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(3-fluorophenyl)sulfonyl-N'-methyl-N'-(4-methylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide is sourced from PubChem (CID 87884495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).