2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide

C25H25ClN4O6S — CID 132687246

IUPAC2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H25ClN4O6S/c1-18(25(32)27-2)28(16-19-8-6-7-11-23(19)26)24(31)17-29(20-12-14-21(15-13-20)30(33)34)37(35,36)22-9-4-3-5-10-22/h3-15,18H,16-17H2,1-2H3,(H,27,32)
InChIKeyFDMAYBGQORTRNU-UHFFFAOYSA-N
MW545.02 g/mol
LogP3.61
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132687246) has the molecular formula C25H25ClN4O6S and a molecular weight of 545.02 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID132687246
Molecular FormulaC25H25ClN4O6S
Molecular Weight545.02 g/mol
Exact Mass544.12
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H25ClN4O6S/c1-18(25(32)27-2)28(16-19-8-6-7-11-23(19)26)24(31)17-29(20-12-14-21(15-13-20)30(33)34)37(35,36)22-9-4-3-5-10-22/h3-15,18H,16-17H2,1-2H3,(H,27,32)
InChIKeyFDMAYBGQORTRNU-UHFFFAOYSA-N
XLogP3.61
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.02
LogP ≤ 53.61
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
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132684250
(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100692561
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132691919
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132694643
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132683820
2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132684644
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100670409
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132690348
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132689731
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100699622
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 125066472

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide (CID 132687246) is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is FDMAYBGQORTRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O6S/c1-18(25(32)27-2)28(16-19-8-6-7-11-23(19)26)24(31)17-29(20-12-14-21(15-13-20)30(33)34)37(35,36)22-9-4-3-5-10-22/h3-15,18H,16-17H2,1-2H3,(H,27,32).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 545.02 g/mol, XLogP of 3.61, 10 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]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132687246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).