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

C27H29ClN4O6S — CID 132691919

IUPAC2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29ClN4O6S/c1-3-25(27(34)29-4-2)30(18-20-10-8-9-13-24(20)28)26(33)19-31(21-14-16-22(17-15-21)32(35)36)39(37,38)23-11-6-5-7-12-23/h5-17,25H,3-4,18-19H2,1-2H3,(H,29,34)
InChIKeyWSWCOEMBWPDSBG-UHFFFAOYSA-N
MW573.07 g/mol
LogP4.39
Rot. Bonds12

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

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132691919) has the molecular formula C27H29ClN4O6S and a molecular weight of 573.07 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132691919
Molecular FormulaC27H29ClN4O6S
Molecular Weight573.07 g/mol
Exact Mass572.15
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29ClN4O6S/c1-3-25(27(34)29-4-2)30(18-20-10-8-9-13-24(20)28)26(33)19-31(21-14-16-22(17-15-21)32(35)36)39(37,38)23-11-6-5-7-12-23/h5-17,25H,3-4,18-19H2,1-2H3,(H,29,34)
InChIKeyWSWCOEMBWPDSBG-UHFFFAOYSA-N
XLogP4.39
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.07
LogP ≤ 54.39
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-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132698377
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132694643
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132687246
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100565066
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132690705
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100544530
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132691681
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132692339
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylbutanamide
CID 132695971
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641574
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564408
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641572

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide (CID 132691919) is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)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-ethylbutanamide?
The InChIKey is WSWCOEMBWPDSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O6S/c1-3-25(27(34)29-4-2)30(18-20-10-8-9-13-24(20)28)26(33)19-31(21-14-16-22(17-15-21)32(35)36)39(37,38)23-11-6-5-7-12-23/h5-17,25H,3-4,18-19H2,1-2H3,(H,29,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 573.07 g/mol, XLogP of 4.39, 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]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132691919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).