N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,4-trimethylbenzenesulfonamide

C15H20BrN3O2S — CID 44822172

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,4-trimethylbenzenesulfonamide
SMILESCCn1cc(Br)c(CN(C)S(=O)(=O)c2ccc(C)c(C)c2)n1
InChIInChI=1S/C15H20BrN3O2S/c1-5-19-9-14(16)15(17-19)10-18(4)22(20,21)13-7-6-11(2)12(3)8-13/h6-9H,5,10H2,1-4H3
InChIKeyREIKQCJYXUMIDR-UHFFFAOYSA-N
MW386.32 g/mol
LogP3.10
Rot. Bonds5

About N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,4-trimethylbenzenesulfonamide

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,4-trimethylbenzenesulfonamide (PubChem CID 44822172) has the molecular formula C15H20BrN3O2S and a molecular weight of 386.32 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,4-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,4-trimethylbenzenesulfonamide
PubChem CID44822172
Molecular FormulaC15H20BrN3O2S
Molecular Weight386.32 g/mol
Exact Mass385.05
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,4-trimethylbenzenesulfonamide
SMILESCCn1cc(Br)c(CN(C)S(=O)(=O)c2ccc(C)c(C)c2)n1
InChIInChI=1S/C15H20BrN3O2S/c1-5-19-9-14(16)15(17-19)10-18(4)22(20,21)13-7-6-11(2)12(3)8-13/h6-9H,5,10H2,1-4H3
InChIKeyREIKQCJYXUMIDR-UHFFFAOYSA-N
XLogP3.10
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,3,4-trimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 22771503
N-(furan-3-ylmethyl)-N,3,4-trimethylbenzenesulfonamide
CID 47358994
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 19451982
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 19456149
N-[(1-benzylpyrazol-4-yl)methyl]-4-bromo-N,3-dimethylbenzenesulfonamide
CID 26545286
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-methoxy-N-methylbenzamide
CID 19451851
N-(1-ethylpiperidin-4-yl)-N,3,4-trimethylbenzenesulfonamide
CID 36649156
3-bromo-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19451986
4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide
CID 54917653
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19278009
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide
CID 63420380
N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide
CID 37497105

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,4-trimethylbenzenesulfonamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,4-trimethylbenzenesulfonamide (CID 44822172) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,4-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,4-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,4-trimethylbenzenesulfonamide is CCn1cc(Br)c(CN(C)S(=O)(=O)c2ccc(C)c(C)c2)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,4-trimethylbenzenesulfonamide?
The InChIKey is REIKQCJYXUMIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2S/c1-5-19-9-14(16)15(17-19)10-18(4)22(20,21)13-7-6-11(2)12(3)8-13/h6-9H,5,10H2,1-4H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,4-trimethylbenzenesulfonamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,4-trimethylbenzenesulfonamide has a molecular weight of 386.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,4-trimethylbenzenesulfonamide is sourced from PubChem (CID 44822172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).