N-(3-bromophenyl)-5-chloro-N-[2-(diethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide

C17H24BrClN4O2S — CID 47069124

IUPACN-(3-bromophenyl)-5-chloro-N-[2-(diethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCCN(CC)CCN(c1cccc(Br)c1)S(=O)(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C17H24BrClN4O2S/c1-5-22(6-2)10-11-23(15-9-7-8-14(18)12-15)26(24,25)16-13(3)20-21(4)17(16)19/h7-9,12H,5-6,10-11H2,1-4H3
InChIKeyMUPIVWFVDCQBHH-UHFFFAOYSA-N
MW463.83 g/mol
LogP3.68
Rot. Bonds8

About N-(3-bromophenyl)-5-chloro-N-[2-(diethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide

N-(3-bromophenyl)-5-chloro-N-[2-(diethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 47069124) has the molecular formula C17H24BrClN4O2S and a molecular weight of 463.83 g/mol. Its IUPAC name is N-(3-bromophenyl)-5-chloro-N-[2-(diethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-5-chloro-N-[2-(diethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide
PubChem CID47069124
Molecular FormulaC17H24BrClN4O2S
Molecular Weight463.83 g/mol
Exact Mass462.05
IUPAC NameN-(3-bromophenyl)-5-chloro-N-[2-(diethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCCN(CC)CCN(c1cccc(Br)c1)S(=O)(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C17H24BrClN4O2S/c1-5-22(6-2)10-11-23(15-9-7-8-14(18)12-15)26(24,25)16-13(3)20-21(4)17(16)19/h7-9,12H,5-6,10-11H2,1-4H3
InChIKeyMUPIVWFVDCQBHH-UHFFFAOYSA-N
XLogP3.68
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.83
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-5-chloro-N-[2-(diethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-(3-bromophenyl)-5-chloro-N-[2-(diethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide (CID 47069124) is N-(3-bromophenyl)-5-chloro-N-[2-(diethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(3-bromophenyl)-5-chloro-N-[2-(diethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(3-bromophenyl)-5-chloro-N-[2-(diethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide is CCN(CC)CCN(c1cccc(Br)c1)S(=O)(=O)c1c(C)nn(C)c1Cl.
What is the InChIKey of N-(3-bromophenyl)-5-chloro-N-[2-(diethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide?
The InChIKey is MUPIVWFVDCQBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClN4O2S/c1-5-22(6-2)10-11-23(15-9-7-8-14(18)12-15)26(24,25)16-13(3)20-21(4)17(16)19/h7-9,12H,5-6,10-11H2,1-4H3.
What are the key properties of N-(3-bromophenyl)-5-chloro-N-[2-(diethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide?
N-(3-bromophenyl)-5-chloro-N-[2-(diethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 463.83 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-5-chloro-N-[2-(diethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 47069124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).