2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide

C28H32N4O7S — CID 132690971

IUPAC2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C28H32N4O7S/c1-19-6-9-22(10-7-19)17-30(21(3)28(34)29-4)27(33)18-31(23-11-13-24(39-5)14-12-23)40(37,38)25-15-8-20(2)26(16-25)32(35)36/h6-16,21H,17-18H2,1-5H3,(H,29,34)
InChIKeyQWSXXNXTHOMAQF-UHFFFAOYSA-N
MW568.65 g/mol
LogP3.58
Rot. Bonds11

About 2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide

2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132690971) has the molecular formula C28H32N4O7S and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
PubChem CID132690971
Molecular FormulaC28H32N4O7S
Molecular Weight568.65 g/mol
Exact Mass568.20
IUPAC Name2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C28H32N4O7S/c1-19-6-9-22(10-7-19)17-30(21(3)28(34)29-4)27(33)18-31(23-11-13-24(39-5)14-12-23)40(37,38)25-15-8-20(2)26(16-25)32(35)36/h6-16,21H,17-18H2,1-5H3,(H,29,34)
InChIKeyQWSXXNXTHOMAQF-UHFFFAOYSA-N
XLogP3.58
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132683518
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132683610
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100614892
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100613573
2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132695335
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132753018
2-[benzyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132749474
(2S)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100658453
2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132695521
2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132633425
2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132688458
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132681420

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide (CID 132690971) is 2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is QWSXXNXTHOMAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O7S/c1-19-6-9-22(10-7-19)17-30(21(3)28(34)29-4)27(33)18-31(23-11-13-24(39-5)14-12-23)40(37,38)25-15-8-20(2)26(16-25)32(35)36/h6-16,21H,17-18H2,1-5H3,(H,29,34).
What are the key properties of 2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide?
2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 568.65 g/mol, XLogP of 3.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132690971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).