2,6-dichloro-4-[3-[(dipropylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C26H34Cl2N4O2S — CID 58561178

IUPAC2,6-dichloro-4-[3-[(dipropylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCCCN(CCC)Cc1cccc(-c2cc(Cl)c(S(=O)(=O)N(C)c3c(C)nn(C)c3C)c(Cl)c2)c1
InChIInChI=1S/C26H34Cl2N4O2S/c1-7-12-32(13-8-2)17-20-10-9-11-21(14-20)22-15-23(27)26(24(28)16-22)35(33,34)31(6)25-18(3)29-30(5)19(25)4/h9-11,14-16H,7-8,12-13,17H2,1-6H3
InChIKeyOFLQMRCCFYLDPY-UHFFFAOYSA-N
MW537.56 g/mol
LogP6.46
Rot. Bonds10

About 2,6-dichloro-4-[3-[(dipropylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2,6-dichloro-4-[3-[(dipropylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561178) has the molecular formula C26H34Cl2N4O2S and a molecular weight of 537.56 g/mol. Its IUPAC name is 2,6-dichloro-4-[3-[(dipropylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-4-[3-[(dipropylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561178
Molecular FormulaC26H34Cl2N4O2S
Molecular Weight537.56 g/mol
Exact Mass536.18
IUPAC Name2,6-dichloro-4-[3-[(dipropylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCCCN(CCC)Cc1cccc(-c2cc(Cl)c(S(=O)(=O)N(C)c3c(C)nn(C)c3C)c(Cl)c2)c1
InChIInChI=1S/C26H34Cl2N4O2S/c1-7-12-32(13-8-2)17-20-10-9-11-21(14-20)22-15-23(27)26(24(28)16-22)35(33,34)31(6)25-18(3)29-30(5)19(25)4/h9-11,14-16H,7-8,12-13,17H2,1-6H3
InChIKeyOFLQMRCCFYLDPY-UHFFFAOYSA-N
XLogP6.46
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[3-[(dipropylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-4-[3-[(dipropylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561178) is 2,6-dichloro-4-[3-[(dipropylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-4-[3-[(dipropylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-4-[3-[(dipropylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is CCCN(CCC)Cc1cccc(-c2cc(Cl)c(S(=O)(=O)N(C)c3c(C)nn(C)c3C)c(Cl)c2)c1.
What is the InChIKey of 2,6-dichloro-4-[3-[(dipropylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is OFLQMRCCFYLDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N4O2S/c1-7-12-32(13-8-2)17-20-10-9-11-21(14-20)22-15-23(27)26(24(28)16-22)35(33,34)31(6)25-18(3)29-30(5)19(25)4/h9-11,14-16H,7-8,12-13,17H2,1-6H3.
What are the key properties of 2,6-dichloro-4-[3-[(dipropylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-4-[3-[(dipropylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 537.56 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[3-[(dipropylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).