N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide

C15H15BrN4O5S — CID 36838470

IUPACN-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
SMILESNS(=O)(=O)c1ccc(NCCC(=O)Nc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN4O5S/c16-10-1-3-11(4-2-10)19-15(21)7-8-18-13-6-5-12(26(17,24)25)9-14(13)20(22)23/h1-6,9,18H,7-8H2,(H,19,21)(H2,17,24,25)
InChIKeyKITNFFXFKIMWPP-UHFFFAOYSA-N
MW443.28 g/mol
LogP2.45
Rot. Bonds7

About N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide

N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide (PubChem CID 36838470) has the molecular formula C15H15BrN4O5S and a molecular weight of 443.28 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
PubChem CID36838470
Molecular FormulaC15H15BrN4O5S
Molecular Weight443.28 g/mol
Exact Mass441.99
IUPAC NameN-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
SMILESNS(=O)(=O)c1ccc(NCCC(=O)Nc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN4O5S/c16-10-1-3-11(4-2-10)19-15(21)7-8-18-13-6-5-12(26(17,24)25)9-14(13)20(22)23/h1-6,9,18H,7-8H2,(H,19,21)(H2,17,24,25)
InChIKeyKITNFFXFKIMWPP-UHFFFAOYSA-N
XLogP2.45
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 52.45
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-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24503032
3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 24502548
N-[6-(diethylamino)-3-pyridinyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55964508
N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55406333
N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55993883
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-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24625531
N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 39969212
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide
CID 119559099
methyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate
CID 52687742

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide?
The IUPAC name of N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide (CID 36838470) is N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide?
The canonical SMILES for N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide is NS(=O)(=O)c1ccc(NCCC(=O)Nc2ccc(Br)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide?
The InChIKey is KITNFFXFKIMWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O5S/c16-10-1-3-11(4-2-10)19-15(21)7-8-18-13-6-5-12(26(17,24)25)9-14(13)20(22)23/h1-6,9,18H,7-8H2,(H,19,21)(H2,17,24,25).
What are the key properties of N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide?
N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide has a molecular weight of 443.28 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide is sourced from PubChem (CID 36838470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).