2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide

C28H32N4O6S — CID 132739220

IUPAC2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32N4O6S/c1-4-21(2)29-28(34)22(3)30(19-23-11-7-5-8-12-23)27(33)20-31(24-15-17-25(18-16-24)32(35)36)39(37,38)26-13-9-6-10-14-26/h5-18,21-22H,4,19-20H2,1-3H3,(H,29,34)
InChIKeyLKKWUMBVZJTLLE-UHFFFAOYSA-N
MW552.65 g/mol
LogP4.12
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide (PubChem CID 132739220) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide
PubChem CID132739220
Molecular FormulaC28H32N4O6S
Molecular Weight552.65 g/mol
Exact Mass552.20
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32N4O6S/c1-4-21(2)29-28(34)22(3)30(19-23-11-7-5-8-12-23)27(33)20-31(24-15-17-25(18-16-24)32(35)36)39(37,38)26-13-9-6-10-14-26/h5-18,21-22H,4,19-20H2,1-3H3,(H,29,34)
InChIKeyLKKWUMBVZJTLLE-UHFFFAOYSA-N
XLogP4.12
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 54.12
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

(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100562495
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
CID 100516637
(2S)-2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125068549
(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125085153
(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100685205
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125102614
(2R)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100519786
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125110306
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132690985
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132743777
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132742539
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125101029

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide (CID 132739220) is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide?
The InChIKey is LKKWUMBVZJTLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-4-21(2)29-28(34)22(3)30(19-23-11-7-5-8-12-23)27(33)20-31(24-15-17-25(18-16-24)32(35)36)39(37,38)26-13-9-6-10-14-26/h5-18,21-22H,4,19-20H2,1-3H3,(H,29,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide has a molecular weight of 552.65 g/mol, XLogP of 4.12, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 132739220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).