2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide

C27H30N4O6S — CID 132686057

IUPAC2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30N4O6S/c1-4-25(27(33)28-3)29(18-21-10-8-9-20(2)17-21)26(32)19-30(22-13-15-23(16-14-22)31(34)35)38(36,37)24-11-6-5-7-12-24/h5-17,25H,4,18-19H2,1-3H3,(H,28,33)
InChIKeyRFFJIHPCVFVYQR-UHFFFAOYSA-N
MW538.63 g/mol
LogP3.65
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132686057) has the molecular formula C27H30N4O6S and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132686057
Molecular FormulaC27H30N4O6S
Molecular Weight538.63 g/mol
Exact Mass538.19
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30N4O6S/c1-4-25(27(33)28-3)29(18-21-10-8-9-20(2)17-21)26(32)19-30(22-13-15-23(16-14-22)31(34)35)38(36,37)24-11-6-5-7-12-24/h5-17,25H,4,18-19H2,1-3H3,(H,28,33)
InChIKeyRFFJIHPCVFVYQR-UHFFFAOYSA-N
XLogP3.65
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 53.65
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-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100551330
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100675766
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132686058
2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132685905
(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]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147146
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100668890
2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132685344
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632613
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132681092
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100562495
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132686747

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide (CID 132686057) is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is RFFJIHPCVFVYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6S/c1-4-25(27(33)28-3)29(18-21-10-8-9-20(2)17-21)26(32)19-30(22-13-15-23(16-14-22)31(34)35)38(36,37)24-11-6-5-7-12-24/h5-17,25H,4,18-19H2,1-3H3,(H,28,33).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 538.63 g/mol, XLogP of 3.65, 11 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]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132686057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).