3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide

C21H27N5O3S — CID 118469996

IUPAC3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cnc(N)c(-c2cnn(C)c2)c1
InChIInChI=1S/C21H27N5O3S/c1-14-5-6-17(30(28,29)25-8-7-21(2,3)27)10-18(14)15-9-19(20(22)23-11-15)16-12-24-26(4)13-16/h5-6,9-13,25,27H,7-8H2,1-4H3,(H2,22,23)
InChIKeyPVVPCKINUWBPAJ-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.48
Rot. Bonds7

About 3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide

3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide (PubChem CID 118469996) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
PubChem CID118469996
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cnc(N)c(-c2cnn(C)c2)c1
InChIInChI=1S/C21H27N5O3S/c1-14-5-6-17(30(28,29)25-8-7-21(2,3)27)10-18(14)15-9-19(20(22)23-11-15)16-12-24-26(4)13-16/h5-6,9-13,25,27H,7-8H2,1-4H3,(H2,22,23)
InChIKeyPVVPCKINUWBPAJ-UHFFFAOYSA-N
XLogP2.48
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide (CID 118469996) is 3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cnc(N)c(-c2cnn(C)c2)c1.
What is the InChIKey of 3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The InChIKey is PVVPCKINUWBPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-14-5-6-17(30(28,29)25-8-7-21(2,3)27)10-18(14)15-9-19(20(22)23-11-15)16-12-24-26(4)13-16/h5-6,9-13,25,27H,7-8H2,1-4H3,(H2,22,23).
What are the key properties of 3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide has a molecular weight of 429.55 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118469996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).