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

C26H32Cl2N4O2S — CID 58561116

IUPAC2,6-dichloro-4-[3-[(cyclohexylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(-c2cccc(CNC3CCCCC3)c2)cc1Cl
InChIInChI=1S/C26H32Cl2N4O2S/c1-17-25(18(2)31(3)30-17)32(4)35(33,34)26-23(27)14-21(15-24(26)28)20-10-8-9-19(13-20)16-29-22-11-6-5-7-12-22/h8-10,13-15,22,29H,5-7,11-12,16H2,1-4H3
InChIKeyBOIVPYGWJBISQP-UHFFFAOYSA-N
MW535.54 g/mol
LogP6.26
Rot. Bonds7

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

2,6-dichloro-4-[3-[(cyclohexylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561116) has the molecular formula C26H32Cl2N4O2S and a molecular weight of 535.54 g/mol. Its IUPAC name is 2,6-dichloro-4-[3-[(cyclohexylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-4-[3-[(cyclohexylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561116
Molecular FormulaC26H32Cl2N4O2S
Molecular Weight535.54 g/mol
Exact Mass534.16
IUPAC Name2,6-dichloro-4-[3-[(cyclohexylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(-c2cccc(CNC3CCCCC3)c2)cc1Cl
InChIInChI=1S/C26H32Cl2N4O2S/c1-17-25(18(2)31(3)30-17)32(4)35(33,34)26-23(27)14-21(15-24(26)28)20-10-8-9-19(13-20)16-29-22-11-6-5-7-12-22/h8-10,13-15,22,29H,5-7,11-12,16H2,1-4H3
InChIKeyBOIVPYGWJBISQP-UHFFFAOYSA-N
XLogP6.26
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.54
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[3-[(cyclohexylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-4-[3-[(cyclohexylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561116) is 2,6-dichloro-4-[3-[(cyclohexylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-4-[3-[(cyclohexylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-4-[3-[(cyclohexylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(-c2cccc(CNC3CCCCC3)c2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[3-[(cyclohexylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is BOIVPYGWJBISQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N4O2S/c1-17-25(18(2)31(3)30-17)32(4)35(33,34)26-23(27)14-21(15-24(26)28)20-10-8-9-19(13-20)16-29-22-11-6-5-7-12-22/h8-10,13-15,22,29H,5-7,11-12,16H2,1-4H3.
What are the key properties of 2,6-dichloro-4-[3-[(cyclohexylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-4-[3-[(cyclohexylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 535.54 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[3-[(cyclohexylamino)methyl]phenyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).