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

C25H20BrClN4O7S — CID 122194472

IUPAC(2S)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-chloro-3-nitrophenyl)sulfonyl-3-phenylpropanamide
SMILESO=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(Br)cc2)C1=O
InChIInChI=1S/C25H20BrClN4O7S/c26-17-8-6-16(7-9-17)12-20-24(33)30(25(34)28-20)22(13-15-4-2-1-3-5-15)23(32)29-39(37,38)18-10-11-19(27)21(14-18)31(35)36/h1-11,14,20,22H,12-13H2,(H,28,34)(H,29,32)/t20-,22-/m0/s1
InChIKeySKJJNSZIXFNENI-UNMCSNQZSA-N
MW635.88 g/mol
LogP3.59
Rot. Bonds9

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

(2S)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-chloro-3-nitrophenyl)sulfonyl-3-phenylpropanamide (PubChem CID 122194472) has the molecular formula C25H20BrClN4O7S and a molecular weight of 635.88 g/mol. Its IUPAC name is (2S)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-chloro-3-nitrophenyl)sulfonyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-chloro-3-nitrophenyl)sulfonyl-3-phenylpropanamide
PubChem CID122194472
Molecular FormulaC25H20BrClN4O7S
Molecular Weight635.88 g/mol
Exact Mass633.99
IUPAC Name(2S)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-chloro-3-nitrophenyl)sulfonyl-3-phenylpropanamide
SMILESO=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(Br)cc2)C1=O
InChIInChI=1S/C25H20BrClN4O7S/c26-17-8-6-16(7-9-17)12-20-24(33)30(25(34)28-20)22(13-15-4-2-1-3-5-15)23(32)29-39(37,38)18-10-11-19(27)21(14-18)31(35)36/h1-11,14,20,22H,12-13H2,(H,28,34)(H,29,32)/t20-,22-/m0/s1
InChIKeySKJJNSZIXFNENI-UNMCSNQZSA-N
XLogP3.59
TPSA155.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.88
LogP ≤ 53.59
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)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-chloro-3-nitrophenyl)sulfonyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-chloro-3-nitrophenyl)sulfonyl-3-phenylpropanamide (CID 122194472) is (2S)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-chloro-3-nitrophenyl)sulfonyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-chloro-3-nitrophenyl)sulfonyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-chloro-3-nitrophenyl)sulfonyl-3-phenylpropanamide is O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(Br)cc2)C1=O.
What is the InChIKey of (2S)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-chloro-3-nitrophenyl)sulfonyl-3-phenylpropanamide?
The InChIKey is SKJJNSZIXFNENI-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H20BrClN4O7S/c26-17-8-6-16(7-9-17)12-20-24(33)30(25(34)28-20)22(13-15-4-2-1-3-5-15)23(32)29-39(37,38)18-10-11-19(27)21(14-18)31(35)36/h1-11,14,20,22H,12-13H2,(H,28,34)(H,29,32)/t20-,22-/m0/s1.
What are the key properties of (2S)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-chloro-3-nitrophenyl)sulfonyl-3-phenylpropanamide?
(2S)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-chloro-3-nitrophenyl)sulfonyl-3-phenylpropanamide has a molecular weight of 635.88 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-chloro-3-nitrophenyl)sulfonyl-3-phenylpropanamide is sourced from PubChem (CID 122194472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).