N-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide

C13H26N4O3S — CID 106017591

IUPACN-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
SMILESCCCCOCCNS(=O)(=O)c1[nH]ncc1CNCCC
InChIInChI=1S/C13H26N4O3S/c1-3-5-8-20-9-7-16-21(18,19)13-12(11-15-17-13)10-14-6-4-2/h11,14,16H,3-10H2,1-2H3,(H,15,17)
InChIKeyVEXSSWVDOCZFKV-UHFFFAOYSA-N
MW318.44 g/mol
LogP1.00
Rot. Bonds12

About N-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide

N-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide (PubChem CID 106017591) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
PubChem CID106017591
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC NameN-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
SMILESCCCCOCCNS(=O)(=O)c1[nH]ncc1CNCCC
InChIInChI=1S/C13H26N4O3S/c1-3-5-8-20-9-7-16-21(18,19)13-12(11-15-17-13)10-14-6-4-2/h11,14,16H,3-10H2,1-2H3,(H,15,17)
InChIKeyVEXSSWVDOCZFKV-UHFFFAOYSA-N
XLogP1.00
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,2-difluoroethoxy)ethyl]-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106091908
N-(2-fluoroethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 114267237
N-(cyclopentylmethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106026928
N-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 115327593
4-(ethylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]-1H-pyrazole-5-sulfonamide
CID 106085428
N-(2-methoxypropyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 102701565
4-(ethylaminomethyl)-N-(2-propan-2-yloxyethyl)-1H-pyrazole-5-sulfonamide
CID 106077632
4-(methylaminomethyl)-N-pentyl-1H-pyrazole-5-sulfonamide
CID 106058193
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106378211
4-(ethylaminomethyl)-N-(5-methoxypentyl)-1H-pyrazole-5-sulfonamide
CID 106092808
4-(aminomethyl)-N-(2-ethoxyethyl)-1H-pyrazole-5-sulfonamide
CID 106019742
N-(1H-imidazol-2-ylmethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106069311

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
The IUPAC name of N-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide (CID 106017591) is N-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide is CCCCOCCNS(=O)(=O)c1[nH]ncc1CNCCC.
What is the InChIKey of N-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
The InChIKey is VEXSSWVDOCZFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-3-5-8-20-9-7-16-21(18,19)13-12(11-15-17-13)10-14-6-4-2/h11,14,16H,3-10H2,1-2H3,(H,15,17).
What are the key properties of N-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
N-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide has a molecular weight of 318.44 g/mol, XLogP of 1.00, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 106017591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).