N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide

C16H21N3O3S — CID 91786796

IUPACN-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2cnn(C)c2)C2CC(O)C2)cc1
InChIInChI=1S/C16H21N3O3S/c1-11-3-5-15(6-4-11)23(21,22)18-16(12-7-14(20)8-12)13-9-17-19(2)10-13/h3-6,9-10,12,14,16,18,20H,7-8H2,1-2H3
InChIKeyOMGUONMNGKHJCO-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.52
Rot. Bonds5

About N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide

N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 91786796) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID91786796
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2cnn(C)c2)C2CC(O)C2)cc1
InChIInChI=1S/C16H21N3O3S/c1-11-3-5-15(6-4-11)23(21,22)18-16(12-7-14(20)8-12)13-9-17-19(2)10-13/h3-6,9-10,12,14,16,18,20H,7-8H2,1-2H3
InChIKeyOMGUONMNGKHJCO-UHFFFAOYSA-N
XLogP1.52
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide (CID 91786796) is N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(c2cnn(C)c2)C2CC(O)C2)cc1.
What is the InChIKey of N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is OMGUONMNGKHJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-11-3-5-15(6-4-11)23(21,22)18-16(12-7-14(20)8-12)13-9-17-19(2)10-13/h3-6,9-10,12,14,16,18,20H,7-8H2,1-2H3.
What are the key properties of N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide?
N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 335.43 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 91786796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).