N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide

C20H22N4O5S — CID 40796337

IUPACN-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide
SMILESCc1cc(C)n(C[C@@H](O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C20H22N4O5S/c1-15-12-16(2)22(21-15)13-19(25)14-23(17-8-10-18(11-9-17)24(26)27)30(28,29)20-6-4-3-5-7-20/h3-12,19,25H,13-14H2,1-2H3/t19-/m1/s1
InChIKeyFIRFPICUOGEYIR-LJQANCHMSA-N
MW430.49 g/mol
LogP2.66
Rot. Bonds8

About N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide

N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide (PubChem CID 40796337) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide
PubChem CID40796337
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC NameN-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide
SMILESCc1cc(C)n(C[C@@H](O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C20H22N4O5S/c1-15-12-16(2)22(21-15)13-19(25)14-23(17-8-10-18(11-9-17)24(26)27)30(28,29)20-6-4-3-5-7-20/h3-12,19,25H,13-14H2,1-2H3/t19-/m1/s1
InChIKeyFIRFPICUOGEYIR-LJQANCHMSA-N
XLogP2.66
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
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-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 1330392
N-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-phenylbenzenesulfonamide
CID 2908053
N-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 2909349
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 40796334
N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride
CID 52998314
N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2287761
N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2884454
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 3133112
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide
CID 2943131
N-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
CID 41066872
[3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride
CID 44654735

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide?
The IUPAC name of N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide (CID 40796337) is N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide?
The canonical SMILES for N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide is Cc1cc(C)n(C[C@@H](O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide?
The InChIKey is FIRFPICUOGEYIR-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-15-12-16(2)22(21-15)13-19(25)14-23(17-8-10-18(11-9-17)24(26)27)30(28,29)20-6-4-3-5-7-20/h3-12,19,25H,13-14H2,1-2H3/t19-/m1/s1.
What are the key properties of N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide?
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide has a molecular weight of 430.49 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 40796337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).