N-(2-chloroethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide

C10H18ClN3O2S — CID 102693931

IUPACN-(2-chloroethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide
SMILESCCC(CC)N(CCCl)S(=O)(=O)c1ccn[nH]1
InChIInChI=1S/C10H18ClN3O2S/c1-3-9(4-2)14(8-6-11)17(15,16)10-5-7-12-13-10/h5,7,9H,3-4,6,8H2,1-2H3,(H,12,13)
InChIKeySSIHTPLAPVTESI-UHFFFAOYSA-N
MW279.79 g/mol
LogP1.83
Rot. Bonds7

About N-(2-chloroethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide

N-(2-chloroethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide (PubChem CID 102693931) has the molecular formula C10H18ClN3O2S and a molecular weight of 279.79 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide
PubChem CID102693931
Molecular FormulaC10H18ClN3O2S
Molecular Weight279.79 g/mol
Exact Mass279.08
IUPAC NameN-(2-chloroethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide
SMILESCCC(CC)N(CCCl)S(=O)(=O)c1ccn[nH]1
InChIInChI=1S/C10H18ClN3O2S/c1-3-9(4-2)14(8-6-11)17(15,16)10-5-7-12-13-10/h5,7,9H,3-4,6,8H2,1-2H3,(H,12,13)
InChIKeySSIHTPLAPVTESI-UHFFFAOYSA-N
XLogP1.83
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-sulfonamide
CID 102693924
N-(2-aminoethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide
CID 102694110
N-(5-chloropentyl)-N-methyl-1H-pyrazole-5-sulfonamide
CID 107206389
2-[propan-2-yl(1H-pyrazol-5-ylsulfonyl)amino]acetamide
CID 102691712
N-(cyanomethyl)-N-propan-2-yl-1H-pyrazole-5-sulfonamide
CID 102691142
N-(1-aminopropan-2-yl)-N-methyl-1H-pyrazole-5-sulfonamide
CID 102690466
2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide
CID 63400840
N-(2-aminoethyl)-N-propyl-1H-pyrazole-5-sulfonamide
CID 102690421
N-methyl-N-(2-methylbutan-2-yl)-1H-pyrazole-5-sulfonamide
CID 102693049
N-(2-chloroethyl)-N-pentan-3-yl-2-phenylethanesulfonamide
CID 80688480
N-(cyclopropylmethyl)-N-ethyl-1H-pyrazole-5-sulfonamide
CID 102693048
N-[3-(diethylamino)propyl]-N-ethyl-1H-pyrazole-5-sulfonamide
CID 102995753

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide (CID 102693931) is N-(2-chloroethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide is CCC(CC)N(CCCl)S(=O)(=O)c1ccn[nH]1.
What is the InChIKey of N-(2-chloroethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide?
The InChIKey is SSIHTPLAPVTESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O2S/c1-3-9(4-2)14(8-6-11)17(15,16)10-5-7-12-13-10/h5,7,9H,3-4,6,8H2,1-2H3,(H,12,13).
What are the key properties of N-(2-chloroethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide?
N-(2-chloroethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide has a molecular weight of 279.79 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 102693931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).