(2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide

C18H18IN3O3S — CID 1238479

IUPAC(2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
SMILESCc1cc(I)ccc1NC(=O)[C@H]1CCCN1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18IN3O3S/c1-12-11-13(19)8-9-14(12)20-18(23)16-6-4-10-21(16)26-17-7-3-2-5-15(17)22(24)25/h2-3,5,7-9,11,16H,4,6,10H2,1H3,(H,20,23)/t16-/m1/s1
InChIKeyHYYBNQALAIBMHY-MRXNPFEDSA-N
MW483.33 g/mol
LogP4.62
Rot. Bonds5

About (2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide

(2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide (PubChem CID 1238479) has the molecular formula C18H18IN3O3S and a molecular weight of 483.33 g/mol. Its IUPAC name is (2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
PubChem CID1238479
Molecular FormulaC18H18IN3O3S
Molecular Weight483.33 g/mol
Exact Mass483.01
IUPAC Name(2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
SMILESCc1cc(I)ccc1NC(=O)[C@H]1CCCN1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18IN3O3S/c1-12-11-13(19)8-9-14(12)20-18(23)16-6-4-10-21(16)26-17-7-3-2-5-15(17)22(24)25/h2-3,5,7-9,11,16H,4,6,10H2,1H3,(H,20,23)/t16-/m1/s1
InChIKeyHYYBNQALAIBMHY-MRXNPFEDSA-N
XLogP4.62
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
CID 5036879
(2,5-dihydroxypyrrol-1-yl) (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate
CID 91361923
2-hydroxy-N-(4-iodo-2-methylphenyl)cyclopentane-1-carboxamide
CID 110013609
N-(2-methylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 45153692
(2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide
CID 126116554
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide
CID 42157070
N-(4-iodo-2-methylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 55450476
(2R)-1-benzyl-N-(4-hydroxy-2-methylphenyl)pyrrolidine-2-carboxamide
CID 129392844
1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 60586090
1-(2-methylbenzoyl)-N-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 46744827
(2S)-2-(2-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
CID 94080933
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide (CID 1238479) is (2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide is Cc1cc(I)ccc1NC(=O)[C@H]1CCCN1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide?
The InChIKey is HYYBNQALAIBMHY-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18IN3O3S/c1-12-11-13(19)8-9-14(12)20-18(23)16-6-4-10-21(16)26-17-7-3-2-5-15(17)22(24)25/h2-3,5,7-9,11,16H,4,6,10H2,1H3,(H,20,23)/t16-/m1/s1.
What are the key properties of (2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide?
(2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide has a molecular weight of 483.33 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 1238479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).