(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide

C31H24Cl2N4O7S — CID 122194475

IUPAC(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide
SMILESO=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C31H24Cl2N4O7S/c32-23-12-10-22(11-13-23)21-8-6-20(7-9-21)16-26-30(39)36(31(40)34-26)28(17-19-4-2-1-3-5-19)29(38)35-45(43,44)24-14-15-25(33)27(18-24)37(41)42/h1-15,18,26,28H,16-17H2,(H,34,40)(H,35,38)/t26-,28-/m0/s1
InChIKeyOQKABKQHXVJGKK-XCZPVHLTSA-N
MW667.53 g/mol
LogP5.15
Rot. Bonds10

About (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide

(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide (PubChem CID 122194475) has the molecular formula C31H24Cl2N4O7S and a molecular weight of 667.53 g/mol. Its IUPAC name is (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide
PubChem CID122194475
Molecular FormulaC31H24Cl2N4O7S
Molecular Weight667.53 g/mol
Exact Mass666.07
IUPAC Name(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide
SMILESO=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C31H24Cl2N4O7S/c32-23-12-10-22(11-13-23)21-8-6-20(7-9-21)16-26-30(39)36(31(40)34-26)28(17-19-4-2-1-3-5-19)29(38)35-45(43,44)24-14-15-25(33)27(18-24)37(41)42/h1-15,18,26,28H,16-17H2,(H,34,40)(H,35,38)/t26-,28-/m0/s1
InChIKeyOQKABKQHXVJGKK-XCZPVHLTSA-N
XLogP5.15
TPSA155.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.53
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide (CID 122194475) is (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide is O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O.
What is the InChIKey of (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide?
The InChIKey is OQKABKQHXVJGKK-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H24Cl2N4O7S/c32-23-12-10-22(11-13-23)21-8-6-20(7-9-21)16-26-30(39)36(31(40)34-26)28(17-19-4-2-1-3-5-19)29(38)35-45(43,44)24-14-15-25(33)27(18-24)37(41)42/h1-15,18,26,28H,16-17H2,(H,34,40)(H,35,38)/t26-,28-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide?
(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide has a molecular weight of 667.53 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide is sourced from PubChem (CID 122194475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).