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

C19H24N4O6S — CID 31794614

IUPACN-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
SMILESCc1ccc(OCCN(C)C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H24N4O6S/c1-14-3-5-15(6-4-14)29-12-11-22(2)19(24)9-10-21-17-8-7-16(30(20,27)28)13-18(17)23(25)26/h3-8,13,21H,9-12H2,1-2H3,(H2,20,27,28)
InChIKeySKXDLPACHZOTFQ-UHFFFAOYSA-N
MW436.49 g/mol
LogP1.89
Rot. Bonds10

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

N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide (PubChem CID 31794614) has the molecular formula C19H24N4O6S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide.

Molecular Properties

Compound NameN-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
PubChem CID31794614
Molecular FormulaC19H24N4O6S
Molecular Weight436.49 g/mol
Exact Mass436.14
IUPAC NameN-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
SMILESCc1ccc(OCCN(C)C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H24N4O6S/c1-14-3-5-15(6-4-14)29-12-11-22(2)19(24)9-10-21-17-8-7-16(30(20,27)28)13-18(17)23(25)26/h3-8,13,21H,9-12H2,1-2H3,(H2,20,27,28)
InChIKeySKXDLPACHZOTFQ-UHFFFAOYSA-N
XLogP1.89
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.89
H-Bond Donors ≤ 52
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-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55431330
N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24503032
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride
CID 119656680
N-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
CID 26994779
3-[(4-chlorophenyl)sulfonylamino]-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 24660216
4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
CID 26994620
3-acetamido-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 47120479
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide
CID 26544797
N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(propan-2-ylamino)propanamide
CID 60938139
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
N-[3-(4-methoxyphenyl)propyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55978777
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-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
The IUPAC name of N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide (CID 31794614) is N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide.
What is the SMILES notation for N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
The canonical SMILES for N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide is Cc1ccc(OCCN(C)C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
The InChIKey is SKXDLPACHZOTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O6S/c1-14-3-5-15(6-4-14)29-12-11-22(2)19(24)9-10-21-17-8-7-16(30(20,27)28)13-18(17)23(25)26/h3-8,13,21H,9-12H2,1-2H3,(H2,20,27,28).
What are the key properties of N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide has a molecular weight of 436.49 g/mol, XLogP of 1.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide is sourced from PubChem (CID 31794614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).