4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide

C10H18ClN3O2S — CID 116816357

IUPAC4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide
SMILESCn1cc(CCNS(=O)(=O)CCCCCl)cn1
InChIInChI=1S/C10H18ClN3O2S/c1-14-9-10(8-12-14)4-6-13-17(15,16)7-3-2-5-11/h8-9,13H,2-7H2,1H3
InChIKeyPZTUJWUSVFBORP-UHFFFAOYSA-N
MW279.79 g/mol
LogP0.90
Rot. Bonds8

About 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide

4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide (PubChem CID 116816357) has the molecular formula C10H18ClN3O2S and a molecular weight of 279.79 g/mol. Its IUPAC name is 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide
PubChem CID116816357
Molecular FormulaC10H18ClN3O2S
Molecular Weight279.79 g/mol
Exact Mass279.08
IUPAC Name4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide
SMILESCn1cc(CCNS(=O)(=O)CCCCCl)cn1
InChIInChI=1S/C10H18ClN3O2S/c1-14-9-10(8-12-14)4-6-13-17(15,16)7-3-2-5-11/h8-9,13H,2-7H2,1H3
InChIKeyPZTUJWUSVFBORP-UHFFFAOYSA-N
XLogP0.90
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-hydroxy-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide
CID 114135274
3-(cyclopropylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]propane-1-sulfonamide
CID 106073650
2-(cyclopropylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanesulfonamide
CID 106073619
5-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]pentanamide
CID 80683229
N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 47235671
N-[2-(1-methylpyrazol-4-yl)ethyl]-1-piperidin-2-ylmethanesulfonamide
CID 80688987
1-chloro-N-[(1-methylpyrazol-4-yl)methyl]methanesulfonamide
CID 63665817
2-chloro-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-thiazole-5-sulfonamide
CID 79471965
5-chloro-N-[(1-methylpyrazol-4-yl)methyl]pentan-1-amine
CID 107319921
N-(6-chlorohexyl)-1-methylpyrazole-4-sulfonamide
CID 107849199
4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide
CID 116816269
4-(methylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 80689629

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide (CID 116816357) is 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide is Cn1cc(CCNS(=O)(=O)CCCCCl)cn1.
What is the InChIKey of 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide?
The InChIKey is PZTUJWUSVFBORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O2S/c1-14-9-10(8-12-14)4-6-13-17(15,16)7-3-2-5-11/h8-9,13H,2-7H2,1H3.
What are the key properties of 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide?
4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide has a molecular weight of 279.79 g/mol, XLogP of 0.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 116816357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).