(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide

C25H26N4O6S — CID 100562495

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N4O6S/c1-19(25(31)26-2)27(17-20-9-5-3-6-10-20)24(30)18-28(21-13-15-22(16-14-21)29(32)33)36(34,35)23-11-7-4-8-12-23/h3-16,19H,17-18H2,1-2H3,(H,26,31)/t19-/m1/s1
InChIKeyCCKLQAHCHVVCPV-LJQANCHMSA-N
MW510.57 g/mol
LogP2.95
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide (PubChem CID 100562495) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide
PubChem CID100562495
Molecular FormulaC25H26N4O6S
Molecular Weight510.57 g/mol
Exact Mass510.16
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N4O6S/c1-19(25(31)26-2)27(17-20-9-5-3-6-10-20)24(30)18-28(21-13-15-22(16-14-21)29(32)33)36(34,35)23-11-7-4-8-12-23/h3-16,19H,17-18H2,1-2H3,(H,26,31)/t19-/m1/s1
InChIKeyCCKLQAHCHVVCPV-LJQANCHMSA-N
XLogP2.95
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 52.95
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

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132683820
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132687246
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide
CID 132739220
(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100685205
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100684362
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132690985
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100732304
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132746250
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100561913
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100561922
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125054244
(2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100563108

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide (CID 100562495) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide?
The InChIKey is CCKLQAHCHVVCPV-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N4O6S/c1-19(25(31)26-2)27(17-20-9-5-3-6-10-20)24(30)18-28(21-13-15-22(16-14-21)29(32)33)36(34,35)23-11-7-4-8-12-23/h3-16,19H,17-18H2,1-2H3,(H,26,31)/t19-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide has a molecular weight of 510.57 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide is sourced from PubChem (CID 100562495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).