4-[2-(2-aminoethylamino)-4-pyridinyl]-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C19H22Cl2N6O2S — CID 58561242

IUPAC4-[2-(2-aminoethylamino)-4-pyridinyl]-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(NCCN)c2)cc1Cl
InChIInChI=1S/C19H22Cl2N6O2S/c1-11-18(12(2)27(3)25-11)26-30(28,29)19-15(20)8-14(9-16(19)21)13-4-6-23-17(10-13)24-7-5-22/h4,6,8-10,26H,5,7,22H2,1-3H3,(H,23,24)
InChIKeyCUCLQNCYYJJUTP-UHFFFAOYSA-N
MW469.40 g/mol
LogP3.58
Rot. Bonds7

About 4-[2-(2-aminoethylamino)-4-pyridinyl]-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

4-[2-(2-aminoethylamino)-4-pyridinyl]-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561242) has the molecular formula C19H22Cl2N6O2S and a molecular weight of 469.40 g/mol. Its IUPAC name is 4-[2-(2-aminoethylamino)-4-pyridinyl]-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-aminoethylamino)-4-pyridinyl]-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561242
Molecular FormulaC19H22Cl2N6O2S
Molecular Weight469.40 g/mol
Exact Mass468.09
IUPAC Name4-[2-(2-aminoethylamino)-4-pyridinyl]-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(NCCN)c2)cc1Cl
InChIInChI=1S/C19H22Cl2N6O2S/c1-11-18(12(2)27(3)25-11)26-30(28,29)19-15(20)8-14(9-16(19)21)13-4-6-23-17(10-13)24-7-5-22/h4,6,8-10,26H,5,7,22H2,1-3H3,(H,23,24)
InChIKeyCUCLQNCYYJJUTP-UHFFFAOYSA-N
XLogP3.58
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethylamino)-4-pyridinyl]-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(2-aminoethylamino)-4-pyridinyl]-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561242) is 4-[2-(2-aminoethylamino)-4-pyridinyl]-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(2-aminoethylamino)-4-pyridinyl]-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(2-aminoethylamino)-4-pyridinyl]-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(NCCN)c2)cc1Cl.
What is the InChIKey of 4-[2-(2-aminoethylamino)-4-pyridinyl]-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is CUCLQNCYYJJUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N6O2S/c1-11-18(12(2)27(3)25-11)26-30(28,29)19-15(20)8-14(9-16(19)21)13-4-6-23-17(10-13)24-7-5-22/h4,6,8-10,26H,5,7,22H2,1-3H3,(H,23,24).
What are the key properties of 4-[2-(2-aminoethylamino)-4-pyridinyl]-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-[2-(2-aminoethylamino)-4-pyridinyl]-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 469.40 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethylamino)-4-pyridinyl]-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).