1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea

C22H22N4O4S2 — CID 87884537

IUPAC1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea
SMILESO=C(NNC(=O)[C@@H]1C[C@@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1)Nc1ccccc1
InChIInChI=1S/C22H22N4O4S2/c27-21(24-25-22(28)23-17-8-2-1-3-9-17)20-13-18(31)14-26(20)32(29,30)19-11-10-15-6-4-5-7-16(15)12-19/h1-12,18,20,31H,13-14H2,(H,24,27)(H2,23,25,28)/t18-,20+/m1/s1
InChIKeyHZHBEYXBQGJDPG-QUCCMNQESA-N
MW470.58 g/mol
LogP2.75
Rot. Bonds4

About 1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea

1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea (PubChem CID 87884537) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea
PubChem CID87884537
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC Name1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea
SMILESO=C(NNC(=O)[C@@H]1C[C@@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1)Nc1ccccc1
InChIInChI=1S/C22H22N4O4S2/c27-21(24-25-22(28)23-17-8-2-1-3-9-17)20-13-18(31)14-26(20)32(29,30)19-11-10-15-6-4-5-7-16(15)12-19/h1-12,18,20,31H,13-14H2,(H,24,27)(H2,23,25,28)/t18-,20+/m1/s1
InChIKeyHZHBEYXBQGJDPG-QUCCMNQESA-N
XLogP2.75
TPSA107.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.75
H-Bond Donors ≤ 54
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'}

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Related Compounds

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
methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate
CID 86585058
5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol
CID 22671912
(4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone
CID 18618378
(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 59886937
methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate
CID 11168715
N-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 4009717
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
1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol
CID 22671709
(2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 87884613

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea?
The IUPAC name of 1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea (CID 87884537) is 1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea.
What is the SMILES notation for 1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea?
The canonical SMILES for 1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea is O=C(NNC(=O)[C@@H]1C[C@@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1)Nc1ccccc1.
What is the InChIKey of 1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea?
The InChIKey is HZHBEYXBQGJDPG-QUCCMNQESA-N. The full InChI is InChI=1S/C22H22N4O4S2/c27-21(24-25-22(28)23-17-8-2-1-3-9-17)20-13-18(31)14-26(20)32(29,30)19-11-10-15-6-4-5-7-16(15)12-19/h1-12,18,20,31H,13-14H2,(H,24,27)(H2,23,25,28)/t18-,20+/m1/s1.
What are the key properties of 1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea?
1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea has a molecular weight of 470.58 g/mol, XLogP of 2.75, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea is sourced from PubChem (CID 87884537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).