N-tert-butyl-2-[1-(cyclopropylmethyl)pyrazol-4-yl]benzenesulfonamide

C17H23N3O2S — CID 72904281

IUPACN-tert-butyl-2-[1-(cyclopropylmethyl)pyrazol-4-yl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1cnn(CC2CC2)c1
InChIInChI=1S/C17H23N3O2S/c1-17(2,3)19-23(21,22)16-7-5-4-6-15(16)14-10-18-20(12-14)11-13-8-9-13/h4-7,10,12-13,19H,8-9,11H2,1-3H3
InChIKeyLXDLVOMIKXPZJZ-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.04
Rot. Bonds5

About N-tert-butyl-2-[1-(cyclopropylmethyl)pyrazol-4-yl]benzenesulfonamide

N-tert-butyl-2-[1-(cyclopropylmethyl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 72904281) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-tert-butyl-2-[1-(cyclopropylmethyl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[1-(cyclopropylmethyl)pyrazol-4-yl]benzenesulfonamide
PubChem CID72904281
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN-tert-butyl-2-[1-(cyclopropylmethyl)pyrazol-4-yl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1cnn(CC2CC2)c1
InChIInChI=1S/C17H23N3O2S/c1-17(2,3)19-23(21,22)16-7-5-4-6-15(16)14-10-18-20(12-14)11-13-8-9-13/h4-7,10,12-13,19H,8-9,11H2,1-3H3
InChIKeyLXDLVOMIKXPZJZ-UHFFFAOYSA-N
XLogP3.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[1-(cyclopropylmethyl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[1-(cyclopropylmethyl)pyrazol-4-yl]benzenesulfonamide (CID 72904281) is N-tert-butyl-2-[1-(cyclopropylmethyl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[1-(cyclopropylmethyl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[1-(cyclopropylmethyl)pyrazol-4-yl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1cnn(CC2CC2)c1.
What is the InChIKey of N-tert-butyl-2-[1-(cyclopropylmethyl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is LXDLVOMIKXPZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-17(2,3)19-23(21,22)16-7-5-4-6-15(16)14-10-18-20(12-14)11-13-8-9-13/h4-7,10,12-13,19H,8-9,11H2,1-3H3.
What are the key properties of N-tert-butyl-2-[1-(cyclopropylmethyl)pyrazol-4-yl]benzenesulfonamide?
N-tert-butyl-2-[1-(cyclopropylmethyl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 333.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[1-(cyclopropylmethyl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 72904281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).