N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide

C22H22N4O6S — CID 24503032

IUPACN-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
SMILESCc1ccc(Oc2ccc(NC(=O)CCNc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H22N4O6S/c1-15-2-6-17(7-3-15)32-18-8-4-16(5-9-18)25-22(27)12-13-24-20-11-10-19(33(23,30)31)14-21(20)26(28)29/h2-11,14,24H,12-13H2,1H3,(H,25,27)(H2,23,30,31)
InChIKeyJEWXNFUSWHBUHC-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.78
Rot. Bonds9

About N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide

N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide (PubChem CID 24503032) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide.

Molecular Properties

Compound NameN-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
PubChem CID24503032
Molecular FormulaC22H22N4O6S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC NameN-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
SMILESCc1ccc(Oc2ccc(NC(=O)CCNc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H22N4O6S/c1-15-2-6-17(7-3-15)32-18-8-4-16(5-9-18)25-22(27)12-13-24-20-11-10-19(33(23,30)31)14-21(20)26(28)29/h2-11,14,24H,12-13H2,1H3,(H,25,27)(H2,23,30,31)
InChIKeyJEWXNFUSWHBUHC-UHFFFAOYSA-N
XLogP3.78
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.78
H-Bond Donors ≤ 53
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

N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 36838470
N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 31794614
N-[6-(diethylamino)-3-pyridinyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55964508
3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 24502548
N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55406333
N-[4-(4-methylphenoxy)phenyl]-3-(4-sulfamoylphenyl)propanamide
CID 24575363
N-[3-(4-methoxyphenyl)propyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55978777
N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55993883
N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24625531
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-1-ylphenyl)propanamide
CID 37322815
3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide
CID 55407564
4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
CID 24567105

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
The IUPAC name of N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide (CID 24503032) is N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide.
What is the SMILES notation for N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
The canonical SMILES for N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide is Cc1ccc(Oc2ccc(NC(=O)CCNc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
The InChIKey is JEWXNFUSWHBUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S/c1-15-2-6-17(7-3-15)32-18-8-4-16(5-9-18)25-22(27)12-13-24-20-11-10-19(33(23,30)31)14-21(20)26(28)29/h2-11,14,24H,12-13H2,1H3,(H,25,27)(H2,23,30,31).
What are the key properties of N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide has a molecular weight of 470.51 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide is sourced from PubChem (CID 24503032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).