4-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butane-1-sulfonamide

C12H20ClN3O3S — CID 116815736

IUPAC4-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)Nc1cnn(CC2CCCO2)c1
InChIInChI=1S/C12H20ClN3O3S/c13-5-1-2-7-20(17,18)15-11-8-14-16(9-11)10-12-4-3-6-19-12/h8-9,12,15H,1-7,10H2
InChIKeyNAHNWAQHULPGAU-UHFFFAOYSA-N
MW321.83 g/mol
LogP1.82
Rot. Bonds8

About 4-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butane-1-sulfonamide

4-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butane-1-sulfonamide (PubChem CID 116815736) has the molecular formula C12H20ClN3O3S and a molecular weight of 321.83 g/mol. Its IUPAC name is 4-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butane-1-sulfonamide
PubChem CID116815736
Molecular FormulaC12H20ClN3O3S
Molecular Weight321.83 g/mol
Exact Mass321.09
IUPAC Name4-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)Nc1cnn(CC2CCCO2)c1
InChIInChI=1S/C12H20ClN3O3S/c13-5-1-2-7-20(17,18)15-11-8-14-16(9-11)10-12-4-3-6-19-12/h8-9,12,15H,1-7,10H2
InChIKeyNAHNWAQHULPGAU-UHFFFAOYSA-N
XLogP1.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide
CID 129355346
4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide
CID 52528885
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]formamide
CID 64992205
N,1-bis(oxolan-2-ylmethyl)pyrazol-4-amine
CID 82835947
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]pyrimidin-2-amine
CID 171607061
1-(3-methylphenyl)-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]methanesulfonamide
CID 129354832
N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide
CID 129365474
2-(1-hydroxycyclopentyl)-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]acetamide
CID 111432419
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-sulfonamide
CID 154769117
2,5-dichloro-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide
CID 129356355
(E)-2-(4-methylphenyl)-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]ethenesulfonamide
CID 51088351
2,5-dichloro-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide
CID 129356354

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butane-1-sulfonamide (CID 116815736) is 4-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butane-1-sulfonamide is O=S(=O)(CCCCCl)Nc1cnn(CC2CCCO2)c1.
What is the InChIKey of 4-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butane-1-sulfonamide?
The InChIKey is NAHNWAQHULPGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O3S/c13-5-1-2-7-20(17,18)15-11-8-14-16(9-11)10-12-4-3-6-19-12/h8-9,12,15H,1-7,10H2.
What are the key properties of 4-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butane-1-sulfonamide?
4-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butane-1-sulfonamide has a molecular weight of 321.83 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butane-1-sulfonamide is sourced from PubChem (CID 116815736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).