N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide

C9H14ClN3O2S — CID 115456681

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCC2(CCl)CC2)cn1
InChIInChI=1S/C9H14ClN3O2S/c1-13-5-8(4-11-13)16(14,15)12-7-9(6-10)2-3-9/h4-5,12H,2-3,6-7H2,1H3
InChIKeyDFVVNSRWNPSPMO-UHFFFAOYSA-N
MW263.75 g/mol
LogP0.72
Rot. Bonds5

About N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide

N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 115456681) has the molecular formula C9H14ClN3O2S and a molecular weight of 263.75 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide
PubChem CID115456681
Molecular FormulaC9H14ClN3O2S
Molecular Weight263.75 g/mol
Exact Mass263.05
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCC2(CCl)CC2)cn1
InChIInChI=1S/C9H14ClN3O2S/c1-13-5-8(4-11-13)16(14,15)12-7-9(6-10)2-3-9/h4-5,12H,2-3,6-7H2,1H3
InChIKeyDFVVNSRWNPSPMO-UHFFFAOYSA-N
XLogP0.72
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-1-methylpyrazole-4-sulfonamide
CID 62062630
N-[(1-aminocyclohexyl)methyl]-1-methylpyrazole-4-sulfonamide;hydrochloride
CID 71894825
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-sulfonamide;hydrochloride
CID 120896574
N-[1-(chloromethyl)cyclopentyl]-1-methylpyrazole-4-sulfonamide
CID 65030778
1-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311056
N-(2-chloropropyl)-1-methylpyrazole-4-sulfonamide
CID 65033783
N-(6-chlorohexyl)-1-methylpyrazole-4-sulfonamide
CID 107849199
2-[(1-methylpyrazol-4-yl)sulfonylamino]ethanesulfonyl chloride
CID 81358188
1-methyl-N-[(1-morpholin-4-ylcyclobutyl)methyl]pyrazole-4-sulfonamide
CID 139028911
3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide
CID 115456637
N-(2-chloroprop-2-enyl)-1-methylpyrazole-4-sulfonamide
CID 115638532
N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-methylpyrazole-4-sulfonamide
CID 97075661

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide (CID 115456681) is N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCC2(CCl)CC2)cn1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is DFVVNSRWNPSPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2S/c1-13-5-8(4-11-13)16(14,15)12-7-9(6-10)2-3-9/h4-5,12H,2-3,6-7H2,1H3.
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide?
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 263.75 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 115456681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).