(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide

C24H27N3O3S2 — CID 59886937

IUPAC(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
SMILESCN(Cc1ccccc1)N(C)C(=O)[C@@H]1C[C@@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H27N3O3S2/c1-25(16-18-8-4-3-5-9-18)26(2)24(28)23-15-21(31)17-27(23)32(29,30)22-13-12-19-10-6-7-11-20(19)14-22/h3-14,21,23,31H,15-17H2,1-2H3/t21-,23+/m1/s1
InChIKeyYCKXQIOKPUNVKN-GGAORHGYSA-N
MW469.63 g/mol
LogP3.41
Rot. Bonds6

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

(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide (PubChem CID 59886937) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is (2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide.

Molecular Properties

Compound Name(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
PubChem CID59886937
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Name(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
SMILESCN(Cc1ccccc1)N(C)C(=O)[C@@H]1C[C@@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H27N3O3S2/c1-25(16-18-8-4-3-5-9-18)26(2)24(28)23-15-21(31)17-27(23)32(29,30)22-13-12-19-10-6-7-11-20(19)14-22/h3-14,21,23,31H,15-17H2,1-2H3/t21-,23+/m1/s1
InChIKeyYCKXQIOKPUNVKN-GGAORHGYSA-N
XLogP3.41
TPSA60.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide with MolForge

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Related Compounds

methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate
CID 11168715
(4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone
CID 18618378
4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 18618280
(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid
CID 87884483
1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea
CID 87884537
methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate
CID 86585058
methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate
CID 141046954
1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol
CID 22671709
3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid
CID 87833216
3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid
CID 87833219
5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol
CID 22671912
N-benzyl-1-(1,3-diphenylpropan-2-ylsulfonyl)-N-methyl-4-sulfanylpyrrolidine-2-carboxamide
CID 141072262

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide?
The IUPAC name of (2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide (CID 59886937) is (2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide.
What is the SMILES notation for (2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide?
The canonical SMILES for (2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide is CN(Cc1ccccc1)N(C)C(=O)[C@@H]1C[C@@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide?
The InChIKey is YCKXQIOKPUNVKN-GGAORHGYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-25(16-18-8-4-3-5-9-18)26(2)24(28)23-15-21(31)17-27(23)32(29,30)22-13-12-19-10-6-7-11-20(19)14-22/h3-14,21,23,31H,15-17H2,1-2H3/t21-,23+/m1/s1.
What are the key properties of (2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide?
(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide has a molecular weight of 469.63 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide is sourced from PubChem (CID 59886937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).