4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide

C15H17N3O5S — CID 133434934

IUPAC4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCCc2ccc(CO)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O5S/c16-24(22,23)13-5-6-14(15(9-13)18(20)21)17-8-7-11-1-3-12(10-19)4-2-11/h1-6,9,17,19H,7-8,10H2,(H2,16,22,23)
InChIKeyIFNDBEDPYOCLEQ-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.39
Rot. Bonds7

About 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide

4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide (PubChem CID 133434934) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide
PubChem CID133434934
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCCc2ccc(CO)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O5S/c16-24(22,23)13-5-6-14(15(9-13)18(20)21)17-8-7-11-1-3-12(10-19)4-2-11/h1-6,9,17,19H,7-8,10H2,(H2,16,22,23)
InChIKeyIFNDBEDPYOCLEQ-UHFFFAOYSA-N
XLogP1.39
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.39
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

4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile
CID 133455288
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide
CID 46374519
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
N-[3-(4-methoxyphenyl)propyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55978777
N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 39969212
4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide
CID 55346619
4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide
CID 133390333
4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
CID 24567105
[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol
CID 133455289

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide (CID 133434934) is 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(NCCc2ccc(CO)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide?
The InChIKey is IFNDBEDPYOCLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c16-24(22,23)13-5-6-14(15(9-13)18(20)21)17-8-7-11-1-3-12(10-19)4-2-11/h1-6,9,17,19H,7-8,10H2,(H2,16,22,23).
What are the key properties of 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide?
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide has a molecular weight of 351.38 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133434934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).