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

C25H22BrN3O5S — CID 122194471

IUPAC(2S)-N-(benzenesulfonyl)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide
SMILESO=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(Br)cc2)C1=O
InChIInChI=1S/C25H22BrN3O5S/c26-19-13-11-18(12-14-19)15-21-24(31)29(25(32)27-21)22(16-17-7-3-1-4-8-17)23(30)28-35(33,34)20-9-5-2-6-10-20/h1-14,21-22H,15-16H2,(H,27,32)(H,28,30)/t21-,22-/m0/s1
InChIKeyBVQQMNVTBQDWDK-VXKWHMMOSA-N
MW556.44 g/mol
LogP3.03
Rot. Bonds8

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

(2S)-N-(benzenesulfonyl)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide (PubChem CID 122194471) has the molecular formula C25H22BrN3O5S and a molecular weight of 556.44 g/mol. Its IUPAC name is (2S)-N-(benzenesulfonyl)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(benzenesulfonyl)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide
PubChem CID122194471
Molecular FormulaC25H22BrN3O5S
Molecular Weight556.44 g/mol
Exact Mass555.05
IUPAC Name(2S)-N-(benzenesulfonyl)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide
SMILESO=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(Br)cc2)C1=O
InChIInChI=1S/C25H22BrN3O5S/c26-19-13-11-18(12-14-19)15-21-24(31)29(25(32)27-21)22(16-17-7-3-1-4-8-17)23(30)28-35(33,34)20-9-5-2-6-10-20/h1-14,21-22H,15-16H2,(H,27,32)(H,28,30)/t21-,22-/m0/s1
InChIKeyBVQQMNVTBQDWDK-VXKWHMMOSA-N
XLogP3.03
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(benzenesulfonyl)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(benzenesulfonyl)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide (CID 122194471) is (2S)-N-(benzenesulfonyl)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(benzenesulfonyl)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(benzenesulfonyl)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide is O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(Br)cc2)C1=O.
What is the InChIKey of (2S)-N-(benzenesulfonyl)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide?
The InChIKey is BVQQMNVTBQDWDK-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H22BrN3O5S/c26-19-13-11-18(12-14-19)15-21-24(31)29(25(32)27-21)22(16-17-7-3-1-4-8-17)23(30)28-35(33,34)20-9-5-2-6-10-20/h1-14,21-22H,15-16H2,(H,27,32)(H,28,30)/t21-,22-/m0/s1.
What are the key properties of (2S)-N-(benzenesulfonyl)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide?
(2S)-N-(benzenesulfonyl)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide has a molecular weight of 556.44 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(benzenesulfonyl)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide is sourced from PubChem (CID 122194471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).