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

C18H21N3O4S2 — CID 58307579

IUPAC(3S,4S)-3-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide
SMILESCN([C@H]1CN(C(N)=O)C[C@@H]1S)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H21N3O4S2/c1-20(16-11-21(18(19)22)12-17(16)26)27(23,24)15-9-7-14(8-10-15)25-13-5-3-2-4-6-13/h2-10,16-17,26H,11-12H2,1H3,(H2,19,22)/t16-,17-/m0/s1
InChIKeyBTCYLUBBXQARQV-IRXDYDNUSA-N
MW407.52 g/mol
LogP2.16
Rot. Bonds5

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

(3S,4S)-3-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide (PubChem CID 58307579) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (3S,4S)-3-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide
PubChem CID58307579
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name(3S,4S)-3-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide
SMILESCN([C@H]1CN(C(N)=O)C[C@@H]1S)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H21N3O4S2/c1-20(16-11-21(18(19)22)12-17(16)26)27(23,24)15-9-7-14(8-10-15)25-13-5-3-2-4-6-13/h2-10,16-17,26H,11-12H2,1H3,(H2,19,22)/t16-,17-/m0/s1
InChIKeyBTCYLUBBXQARQV-IRXDYDNUSA-N
XLogP2.16
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.16
H-Bond Donors ≤ 52
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-(4-Phenoxybenzenesulfonamido)-4-mercaptopyrrolidine Hydrochloride
CID 71680707
(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide
CID 71680709
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
{3-[(4-Methoxyphenyl)sulfonyl]-5-methylimidazolidin-1-yl}(morpholin-4-yl)methanone
CID 6498820
3-[(4-methoxyphenyl)sulfonyl]-N,N,2,5-tetramethylimidazolidine-1-carboxamide
CID 6498840
3-[(4-methoxyphenyl)sulfonyl]-N,N,5-trimethyl-2-(propan-2-yl)imidazolidine-1-carboxamide
CID 6498844
N-cyclohexyl-4-[(4-methoxyphenyl)sulfonyl]-1-piperazinecarboxamide
CID 6469773
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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-3-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide (CID 58307579) is (3S,4S)-3-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-3-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-3-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide is CN([C@H]1CN(C(N)=O)C[C@@H]1S)S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (3S,4S)-3-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide?
The InChIKey is BTCYLUBBXQARQV-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-20(16-11-21(18(19)22)12-17(16)26)27(23,24)15-9-7-14(8-10-15)25-13-5-3-2-4-6-13/h2-10,16-17,26H,11-12H2,1H3,(H2,19,22)/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-3-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide?
(3S,4S)-3-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide is sourced from PubChem (CID 58307579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).