N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide

C21H28N4O5S — CID 55406333

IUPACN-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H28N4O5S/c1-13(2)16-6-5-7-17(14(3)4)21(16)24-20(26)10-11-23-18-9-8-15(31(22,29)30)12-19(18)25(27)28/h5-9,12-14,23H,10-11H2,1-4H3,(H,24,26)(H2,22,29,30)
InChIKeyBINMPIULFLDJRR-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.93
Rot. Bonds9

About N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide

N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide (PubChem CID 55406333) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
PubChem CID55406333
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H28N4O5S/c1-13(2)16-6-5-7-17(14(3)4)21(16)24-20(26)10-11-23-18-9-8-15(31(22,29)30)12-19(18)25(27)28/h5-9,12-14,23H,10-11H2,1-4H3,(H,24,26)(H2,22,29,30)
InChIKeyBINMPIULFLDJRR-UHFFFAOYSA-N
XLogP3.93
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.93
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

N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24625531
N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 36838470
N-(2-methyl-6-propan-2-ylphenyl)-3-(2-nitroanilino)propanamide
CID 16962812
3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 24502548
N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24503032
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
N-(2-methyl-6-propan-2-ylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55527923
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-1-ylphenyl)propanamide
CID 37322815
3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide
CID 55407564
N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 39969212
N-[6-(diethylamino)-3-pyridinyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55964508
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide (CID 55406333) is N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
The InChIKey is BINMPIULFLDJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-13(2)16-6-5-7-17(14(3)4)21(16)24-20(26)10-11-23-18-9-8-15(31(22,29)30)12-19(18)25(27)28/h5-9,12-14,23H,10-11H2,1-4H3,(H,24,26)(H2,22,29,30).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide has a molecular weight of 448.55 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide is sourced from PubChem (CID 55406333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).