N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide

C19H24N4O5S — CID 24625531

IUPACN-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
SMILESCC(C)C(NC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H24N4O5S/c1-13(2)19(14-6-4-3-5-7-14)22-18(24)10-11-21-16-9-8-15(29(20,27)28)12-17(16)23(25)26/h3-9,12-13,19,21H,10-11H2,1-2H3,(H,22,24)(H2,20,27,28)
InChIKeyIYKPWDPAGQDOEL-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.56
Rot. Bonds9

About N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide

N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide (PubChem CID 24625531) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide.

Molecular Properties

Compound NameN-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
PubChem CID24625531
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC NameN-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
SMILESCC(C)C(NC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H24N4O5S/c1-13(2)19(14-6-4-3-5-7-14)22-18(24)10-11-21-16-9-8-15(29(20,27)28)12-17(16)23(25)26/h3-9,12-13,19,21H,10-11H2,1-2H3,(H,22,24)(H2,20,27,28)
InChIKeyIYKPWDPAGQDOEL-UHFFFAOYSA-N
XLogP2.56
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.56
H-Bond Donors ≤ 53
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

3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide
CID 55407564
N-(2-morpholin-4-yl-1-phenylethyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24505188
N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55406333
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 36838470
3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid
CID 119169891
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-1-ylphenyl)propanamide
CID 37322815
N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24503032
N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 39969212
3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 24502548
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24625824

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide?
The IUPAC name of N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide (CID 24625531) is N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide.
What is the SMILES notation for N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide?
The canonical SMILES for N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide is CC(C)C(NC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide?
The InChIKey is IYKPWDPAGQDOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-13(2)19(14-6-4-3-5-7-14)22-18(24)10-11-21-16-9-8-15(29(20,27)28)12-17(16)23(25)26/h3-9,12-13,19,21H,10-11H2,1-2H3,(H,22,24)(H2,20,27,28).
What are the key properties of N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide?
N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide has a molecular weight of 420.49 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide is sourced from PubChem (CID 24625531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).