(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide

C17H19N3O4S2 — CID 71680709

IUPAC(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide
SMILESNC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIInChI=1S/C17H19N3O4S2/c18-17(21)20-10-15(16(25)11-20)19-26(22,23)14-8-6-13(7-9-14)24-12-4-2-1-3-5-12/h1-9,15-16,19,25H,10-11H2,(H2,18,21)/t15-,16-/m0/s1
InChIKeyUJWXVGWYDPXCST-HOTGVXAUSA-N
MW393.49 g/mol
LogP1.82
Rot. Bonds5

About (3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide

(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide (PubChem CID 71680709) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide
PubChem CID71680709
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC Name(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide
SMILESNC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIInChI=1S/C17H19N3O4S2/c18-17(21)20-10-15(16(25)11-20)19-26(22,23)14-8-6-13(7-9-14)24-12-4-2-1-3-5-12/h1-9,15-16,19,25H,10-11H2,(H2,18,21)/t15-,16-/m0/s1
InChIKeyUJWXVGWYDPXCST-HOTGVXAUSA-N
XLogP1.82
TPSA101.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide
CID 46175162
(3S,4S)-3-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide
CID 58307579
(3S,4S)-3-(4-Phenoxybenzenesulfonamido)-4-mercaptopyrrolidine Hydrochloride
CID 71680707
N-[(3S,4S)-1-(6-aminohexanoyl)-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide;hydrochloride
CID 71680865
4-phenoxy-N-[(3R,4R)-4-sulfanylpyrrolidin-3-yl]benzenesulfonamide;hydrochloride
CID 71681182
N-cyclohexyl-4-[(4-methoxyphenyl)sulfonyl]-1-piperazinecarboxamide
CID 6469773
N-cyclohexyl-2-[(4-ethoxyphenyl)sulfonylamino]acetamide
CID 8713322
1-Cyclohexyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylurea
CID 60143412
1-[4-(3-Piperidin-1-ylpropoxy)phenyl]sulfonyl-3-propan-2-ylurea
CID 60143415
1-Propan-2-yl-3-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]sulfonylurea
CID 60143591
1-Cyclohexyl-3-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]sulfonylurea
CID 60143757
1-Propan-2-yl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylurea
CID 60145775

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide (CID 71680709) is (3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide is NC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1.
What is the InChIKey of (3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide?
The InChIKey is UJWXVGWYDPXCST-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c18-17(21)20-10-15(16(25)11-20)19-26(22,23)14-8-6-13(7-9-14)24-12-4-2-1-3-5-12/h1-9,15-16,19,25H,10-11H2,(H2,18,21)/t15-,16-/m0/s1.
What are the key properties of (3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide?
(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide is sourced from PubChem (CID 71680709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).