(2R,4R)-4-hydroxy-1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]pyrrolidine-2-carboxamide

C16H22N4O5S2 — CID 40834856

IUPAC(2R,4R)-4-hydroxy-1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@H]1C[C@@H](O)CN1C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C16H22N4O5S2/c17-15(22)14-9-12(21)10-20(14)16(26)18-11-1-3-13(4-2-11)27(23,24)19-5-7-25-8-6-19/h1-4,12,14,21H,5-10H2,(H2,17,22)(H,18,26)/t12-,14-/m1/s1
InChIKeyAWVXRQWLDAFBNX-TZMCWYRMSA-N
MW414.51 g/mol
LogP-0.68
Rot. Bonds4

About (2R,4R)-4-hydroxy-1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]pyrrolidine-2-carboxamide

(2R,4R)-4-hydroxy-1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]pyrrolidine-2-carboxamide (PubChem CID 40834856) has the molecular formula C16H22N4O5S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2R,4R)-4-hydroxy-1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-hydroxy-1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
PubChem CID40834856
Molecular FormulaC16H22N4O5S2
Molecular Weight414.51 g/mol
Exact Mass414.10
IUPAC Name(2R,4R)-4-hydroxy-1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@H]1C[C@@H](O)CN1C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C16H22N4O5S2/c17-15(22)14-9-12(21)10-20(14)16(26)18-11-1-3-13(4-2-11)27(23,24)19-5-7-25-8-6-19/h1-4,12,14,21H,5-10H2,(H2,17,22)(H,18,26)/t12-,14-/m1/s1
InChIKeyAWVXRQWLDAFBNX-TZMCWYRMSA-N
XLogP-0.68
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 23879090
4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
CID 17271594
(2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27522121
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
(3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934907
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2412835
(2R)-1-(4-fluorophenyl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 40797428
4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
CID 17271620
N-(4-morpholin-4-ylsulfonylphenyl)adamantane-1-carboxamide
CID 3585715
N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 832676
N-(4-fluorophenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1157332
1-cyclohexyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2210495

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-hydroxy-1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-hydroxy-1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]pyrrolidine-2-carboxamide (CID 40834856) is (2R,4R)-4-hydroxy-1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-hydroxy-1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-hydroxy-1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]pyrrolidine-2-carboxamide is NC(=O)[C@H]1C[C@@H](O)CN1C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of (2R,4R)-4-hydroxy-1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]pyrrolidine-2-carboxamide?
The InChIKey is AWVXRQWLDAFBNX-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H22N4O5S2/c17-15(22)14-9-12(21)10-20(14)16(26)18-11-1-3-13(4-2-11)27(23,24)19-5-7-25-8-6-19/h1-4,12,14,21H,5-10H2,(H2,17,22)(H,18,26)/t12-,14-/m1/s1.
What are the key properties of (2R,4R)-4-hydroxy-1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]pyrrolidine-2-carboxamide?
(2R,4R)-4-hydroxy-1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]pyrrolidine-2-carboxamide has a molecular weight of 414.51 g/mol, XLogP of -0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-hydroxy-1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 40834856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).