4-bromo-2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide

C12H12BrCl2N3O2S — CID 103858773

IUPAC4-bromo-2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1c(CNS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)cnn1C
InChIInChI=1S/C12H12BrCl2N3O2S/c1-7-8(5-16-18(7)2)6-17-21(19,20)12-10(14)3-9(13)4-11(12)15/h3-5,17H,6H2,1-2H3
InChIKeySHVZJAUNNOTMQR-UHFFFAOYSA-N
MW413.12 g/mol
LogP3.28
Rot. Bonds4

About 4-bromo-2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide

4-bromo-2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 103858773) has the molecular formula C12H12BrCl2N3O2S and a molecular weight of 413.12 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID103858773
Molecular FormulaC12H12BrCl2N3O2S
Molecular Weight413.12 g/mol
Exact Mass410.92
IUPAC Name4-bromo-2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1c(CNS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)cnn1C
InChIInChI=1S/C12H12BrCl2N3O2S/c1-7-8(5-16-18(7)2)6-17-21(19,20)12-10(14)3-9(13)4-11(12)15/h3-5,17H,6H2,1-2H3
InChIKeySHVZJAUNNOTMQR-UHFFFAOYSA-N
XLogP3.28
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.12
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22209434
5-bromo-4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 103858768
5-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
CID 106033980
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 106033779
4-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,6-dimethylbenzenesulfonamide
CID 106033911
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22209446
4-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106033797
6-amino-5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 106049660
4-(aminomethyl)-3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106044385
5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylimidazole-4-sulfonamide
CID 103858731
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
CID 19577878
6-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3-dimethylbenzenesulfonamide
CID 106033795

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide (CID 103858773) is 4-bromo-2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide is Cc1c(CNS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)cnn1C.
What is the InChIKey of 4-bromo-2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is SHVZJAUNNOTMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2N3O2S/c1-7-8(5-16-18(7)2)6-17-21(19,20)12-10(14)3-9(13)4-11(12)15/h3-5,17H,6H2,1-2H3.
What are the key properties of 4-bromo-2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
4-bromo-2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 413.12 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 103858773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).