(2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide

C22H23N3O5S3 — CID 87884613

IUPAC(2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)[C@@H]2C[C@@H](S)CN2S(=O)(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C22H23N3O5S3/c1-15-9-11-18(12-10-15)32(27,28)24-23-22(26)20-13-17(31)14-25(20)33(29,30)21-8-4-6-16-5-2-3-7-19(16)21/h2-12,17,20,24,31H,13-14H2,1H3,(H,23,26)/t17-,20+/m1/s1
InChIKeyIYPWPZFVINSWEK-XLIONFOSSA-N
MW505.64 g/mol
LogP2.22
Rot. Bonds6

About (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide

(2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide (PubChem CID 87884613) has the molecular formula C22H23N3O5S3 and a molecular weight of 505.64 g/mol. Its IUPAC name is (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide.

Molecular Properties

Compound Name(2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
PubChem CID87884613
Molecular FormulaC22H23N3O5S3
Molecular Weight505.64 g/mol
Exact Mass505.08
IUPAC Name(2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)[C@@H]2C[C@@H](S)CN2S(=O)(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C22H23N3O5S3/c1-15-9-11-18(12-10-15)32(27,28)24-23-22(26)20-13-17(31)14-25(20)33(29,30)21-8-4-6-16-5-2-3-7-19(16)21/h2-12,17,20,24,31H,13-14H2,1H3,(H,23,26)/t17-,20+/m1/s1
InChIKeyIYPWPZFVINSWEK-XLIONFOSSA-N
XLogP2.22
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 52.22
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide?
The IUPAC name of (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide (CID 87884613) is (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide.
What is the SMILES notation for (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide?
The canonical SMILES for (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide is Cc1ccc(S(=O)(=O)NNC(=O)[C@@H]2C[C@@H](S)CN2S(=O)(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide?
The InChIKey is IYPWPZFVINSWEK-XLIONFOSSA-N. The full InChI is InChI=1S/C22H23N3O5S3/c1-15-9-11-18(12-10-15)32(27,28)24-23-22(26)20-13-17(31)14-25(20)33(29,30)21-8-4-6-16-5-2-3-7-19(16)21/h2-12,17,20,24,31H,13-14H2,1H3,(H,23,26)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide?
(2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide has a molecular weight of 505.64 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide is sourced from PubChem (CID 87884613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).