N-[(3-hydroxycyclobutyl)-quinolin-3-ylmethyl]-1,3-dimethylpyrazole-4-sulfonamide

C19H22N4O3S — CID 91792904

IUPACN-[(3-hydroxycyclobutyl)-quinolin-3-ylmethyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)cc1S(=O)(=O)NC(c1cnc2ccccc2c1)C1CC(O)C1
InChIInChI=1S/C19H22N4O3S/c1-12-18(11-23(2)21-12)27(25,26)22-19(14-8-16(24)9-14)15-7-13-5-3-4-6-17(13)20-10-15/h3-7,10-11,14,16,19,22,24H,8-9H2,1-2H3
InChIKeyYDXFDVNZBZFBGO-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.07
Rot. Bonds5

About N-[(3-hydroxycyclobutyl)-quinolin-3-ylmethyl]-1,3-dimethylpyrazole-4-sulfonamide

N-[(3-hydroxycyclobutyl)-quinolin-3-ylmethyl]-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 91792904) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[(3-hydroxycyclobutyl)-quinolin-3-ylmethyl]-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclobutyl)-quinolin-3-ylmethyl]-1,3-dimethylpyrazole-4-sulfonamide
PubChem CID91792904
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC NameN-[(3-hydroxycyclobutyl)-quinolin-3-ylmethyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)cc1S(=O)(=O)NC(c1cnc2ccccc2c1)C1CC(O)C1
InChIInChI=1S/C19H22N4O3S/c1-12-18(11-23(2)21-12)27(25,26)22-19(14-8-16(24)9-14)15-7-13-5-3-4-6-17(13)20-10-15/h3-7,10-11,14,16,19,22,24H,8-9H2,1-2H3
InChIKeyYDXFDVNZBZFBGO-UHFFFAOYSA-N
XLogP2.07
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclobutyl)-quinolin-3-ylmethyl]-1,3-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[(3-hydroxycyclobutyl)-quinolin-3-ylmethyl]-1,3-dimethylpyrazole-4-sulfonamide (CID 91792904) is N-[(3-hydroxycyclobutyl)-quinolin-3-ylmethyl]-1,3-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(3-hydroxycyclobutyl)-quinolin-3-ylmethyl]-1,3-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(3-hydroxycyclobutyl)-quinolin-3-ylmethyl]-1,3-dimethylpyrazole-4-sulfonamide is Cc1nn(C)cc1S(=O)(=O)NC(c1cnc2ccccc2c1)C1CC(O)C1.
What is the InChIKey of N-[(3-hydroxycyclobutyl)-quinolin-3-ylmethyl]-1,3-dimethylpyrazole-4-sulfonamide?
The InChIKey is YDXFDVNZBZFBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-12-18(11-23(2)21-12)27(25,26)22-19(14-8-16(24)9-14)15-7-13-5-3-4-6-17(13)20-10-15/h3-7,10-11,14,16,19,22,24H,8-9H2,1-2H3.
What are the key properties of N-[(3-hydroxycyclobutyl)-quinolin-3-ylmethyl]-1,3-dimethylpyrazole-4-sulfonamide?
N-[(3-hydroxycyclobutyl)-quinolin-3-ylmethyl]-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 386.48 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclobutyl)-quinolin-3-ylmethyl]-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 91792904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).