N-[(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-methyl-4-propan-2-yloxybenzenesulfonamide

C19H27N3O3S — CID 153326488

IUPACN-[(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-methyl-4-propan-2-yloxybenzenesulfonamide
SMILESC=CCn1nc(C)c(CN(C)S(=O)(=O)c2ccc(OC(C)C)cc2)c1C
InChIInChI=1S/C19H27N3O3S/c1-7-12-22-16(5)19(15(4)20-22)13-21(6)26(23,24)18-10-8-17(9-11-18)25-14(2)3/h7-11,14H,1,12-13H2,2-6H3
InChIKeyVQBMUMACHAHTPI-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.29
Rot. Bonds8

About N-[(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-methyl-4-propan-2-yloxybenzenesulfonamide

N-[(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-methyl-4-propan-2-yloxybenzenesulfonamide (PubChem CID 153326488) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-methyl-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-methyl-4-propan-2-yloxybenzenesulfonamide
PubChem CID153326488
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC NameN-[(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-methyl-4-propan-2-yloxybenzenesulfonamide
SMILESC=CCn1nc(C)c(CN(C)S(=O)(=O)c2ccc(OC(C)C)cc2)c1C
InChIInChI=1S/C19H27N3O3S/c1-7-12-22-16(5)19(15(4)20-22)13-21(6)26(23,24)18-10-8-17(9-11-18)25-14(2)3/h7-11,14H,1,12-13H2,2-6H3
InChIKeyVQBMUMACHAHTPI-UHFFFAOYSA-N
XLogP3.29
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-methyl-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N-[(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-methyl-4-propan-2-yloxybenzenesulfonamide (CID 153326488) is N-[(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-methyl-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-methyl-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-[(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-methyl-4-propan-2-yloxybenzenesulfonamide is C=CCn1nc(C)c(CN(C)S(=O)(=O)c2ccc(OC(C)C)cc2)c1C.
What is the InChIKey of N-[(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-methyl-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is VQBMUMACHAHTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-7-12-22-16(5)19(15(4)20-22)13-21(6)26(23,24)18-10-8-17(9-11-18)25-14(2)3/h7-11,14H,1,12-13H2,2-6H3.
What are the key properties of N-[(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-methyl-4-propan-2-yloxybenzenesulfonamide?
N-[(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-methyl-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 377.51 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-methyl-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 153326488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).