N,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

C30H29N3O6S — CID 43891746

IUPACN,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C30H29N3O6S/c1-23-13-18-28(19-29(23)33(35)36)40(37,38)32(26-14-16-27(39-2)17-15-26)22-30(34)31(20-24-9-5-3-6-10-24)21-25-11-7-4-8-12-25/h3-19H,20-22H2,1-2H3
InChIKeyUDLAEYUPSYKIEN-UHFFFAOYSA-N
MW559.64 g/mol
LogP5.34
Rot. Bonds11

About N,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

N,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 43891746) has the molecular formula C30H29N3O6S and a molecular weight of 559.64 g/mol. Its IUPAC name is N,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
PubChem CID43891746
Molecular FormulaC30H29N3O6S
Molecular Weight559.64 g/mol
Exact Mass559.18
IUPAC NameN,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C30H29N3O6S/c1-23-13-18-28(19-29(23)33(35)36)40(37,38)32(26-14-16-27(39-2)17-15-26)22-30(34)31(20-24-9-5-3-6-10-24)21-25-11-7-4-8-12-25/h3-19H,20-22H2,1-2H3
InChIKeyUDLAEYUPSYKIEN-UHFFFAOYSA-N
XLogP5.34
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 55.34
H-Bond Donors ≤ 50
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-[benzyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132749474
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide
CID 2860878
2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132645850
N,N-dibenzyl-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 22193700
(2R)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100631891
N-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 51344859
(2S)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100743865
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100614892
2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132690971
(2S)-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100658453
2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132647477
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125099269

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (CID 43891746) is N,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is UDLAEYUPSYKIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6S/c1-23-13-18-28(19-29(23)33(35)36)40(37,38)32(26-14-16-27(39-2)17-15-26)22-30(34)31(20-24-9-5-3-6-10-24)21-25-11-7-4-8-12-25/h3-19H,20-22H2,1-2H3.
What are the key properties of N,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
N,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 559.64 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 43891746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).