4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide

C14H23N3O5S — CID 56806804

IUPAC4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCCCN(CCO)c1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O5S/c1-4-7-16(8-9-18)13-6-5-12(10-14(13)17(19)20)23(21,22)15-11(2)3/h5-6,10-11,15,18H,4,7-9H2,1-3H3
InChIKeyYCNFLQISFXTFRI-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.49
Rot. Bonds9

About 4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide

4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 56806804) has the molecular formula C14H23N3O5S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID56806804
Molecular FormulaC14H23N3O5S
Molecular Weight345.42 g/mol
Exact Mass345.14
IUPAC Name4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCCCN(CCO)c1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O5S/c1-4-7-16(8-9-18)13-6-5-12(10-14(13)17(19)20)23(21,22)15-11(2)3/h5-6,10-11,15,18H,4,7-9H2,1-3H3
InChIKeyYCNFLQISFXTFRI-UHFFFAOYSA-N
XLogP1.49
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.49
H-Bond Donors ≤ 52
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

2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol
CID 61426082
2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
2-(2-nitro-N-propylanilino)ethanol
CID 61426021
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42909678
1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 54879711
2-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290
2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol
CID 115658395
N-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide
CID 9187566
4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 83187988
1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone
CID 61446424
(3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide
CID 95776924

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide (CID 56806804) is 4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide is CCCN(CCO)c1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is YCNFLQISFXTFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5S/c1-4-7-16(8-9-18)13-6-5-12(10-14(13)17(19)20)23(21,22)15-11(2)3/h5-6,10-11,15,18H,4,7-9H2,1-3H3.
What are the key properties of 4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 345.42 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 56806804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).