N-benzyl-5-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-sulfonamide

C14H18ClN3O3S — CID 3790531

IUPACN-benzyl-5-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C14H18ClN3O3S/c1-11-13(14(15)17(2)16-11)22(20,21)18(8-9-19)10-12-6-4-3-5-7-12/h3-7,19H,8-10H2,1-2H3
InChIKeyVPMSIHLJVLAVFF-UHFFFAOYSA-N
MW343.84 g/mol
LogP1.57
Rot. Bonds6

About N-benzyl-5-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-sulfonamide

N-benzyl-5-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 3790531) has the molecular formula C14H18ClN3O3S and a molecular weight of 343.84 g/mol. Its IUPAC name is N-benzyl-5-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-benzyl-5-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-sulfonamide
PubChem CID3790531
Molecular FormulaC14H18ClN3O3S
Molecular Weight343.84 g/mol
Exact Mass343.08
IUPAC NameN-benzyl-5-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C14H18ClN3O3S/c1-11-13(14(15)17(2)16-11)22(20,21)18(8-9-19)10-12-6-4-3-5-7-12/h3-7,19H,8-10H2,1-2H3
InChIKeyVPMSIHLJVLAVFF-UHFFFAOYSA-N
XLogP1.57
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-benzyl-5-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-sulfonamide (CID 3790531) is N-benzyl-5-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-benzyl-5-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-benzyl-5-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-sulfonamide is Cc1nn(C)c(Cl)c1S(=O)(=O)N(CCO)Cc1ccccc1.
What is the InChIKey of N-benzyl-5-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-sulfonamide?
The InChIKey is VPMSIHLJVLAVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3S/c1-11-13(14(15)17(2)16-11)22(20,21)18(8-9-19)10-12-6-4-3-5-7-12/h3-7,19H,8-10H2,1-2H3.
What are the key properties of N-benzyl-5-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-sulfonamide?
N-benzyl-5-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 343.84 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 3790531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).