2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

C28H31BrN4O6S — CID 132640915

IUPAC2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C28H31BrN4O6S/c1-3-15-30-28(35)26(17-21-9-5-4-6-10-21)31(19-22-11-7-12-23(29)16-22)27(34)20-32(40(2,38)39)24-13-8-14-25(18-24)33(36)37/h4-14,16,18,26H,3,15,17,19-20H2,1-2H3,(H,30,35)
InChIKeyFEPOKMPSSCJHDF-UHFFFAOYSA-N
MW631.55 g/mol
LogP4.29
Rot. Bonds13

About 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132640915) has the molecular formula C28H31BrN4O6S and a molecular weight of 631.55 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132640915
Molecular FormulaC28H31BrN4O6S
Molecular Weight631.55 g/mol
Exact Mass630.11
IUPAC Name2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C28H31BrN4O6S/c1-3-15-30-28(35)26(17-21-9-5-4-6-10-21)31(19-22-11-7-12-23(29)16-22)27(34)20-32(40(2,38)39)24-13-8-14-25(18-24)33(36)37/h4-14,16,18,26H,3,15,17,19-20H2,1-2H3,(H,30,35)
InChIKeyFEPOKMPSSCJHDF-UHFFFAOYSA-N
XLogP4.29
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125106838
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132636164
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132638693
2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132644059
2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132647312
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132636403
(2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100525702
(2R)-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125076130
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100666095
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133206372
2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133174080
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200948

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132640915) is 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is FEPOKMPSSCJHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O6S/c1-3-15-30-28(35)26(17-21-9-5-4-6-10-21)31(19-22-11-7-12-23(29)16-22)27(34)20-32(40(2,38)39)24-13-8-14-25(18-24)33(36)37/h4-14,16,18,26H,3,15,17,19-20H2,1-2H3,(H,30,35).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 631.55 g/mol, XLogP of 4.29, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132640915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).