N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylpyrazole-4-sulfonamide

C18H25N3O4S — CID 86839334

IUPACN-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylpyrazole-4-sulfonamide
SMILESCOc1ccc(C)cc1C1(CNS(=O)(=O)c2cnn(C)c2)CCOCC1
InChIInChI=1S/C18H25N3O4S/c1-14-4-5-17(24-3)16(10-14)18(6-8-25-9-7-18)13-20-26(22,23)15-11-19-21(2)12-15/h4-5,10-12,20H,6-9,13H2,1-3H3
InChIKeyPKTMREROGXDDQG-UHFFFAOYSA-N
MW379.48 g/mol
LogP1.76
Rot. Bonds6

About N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylpyrazole-4-sulfonamide

N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 86839334) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylpyrazole-4-sulfonamide
PubChem CID86839334
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC NameN-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylpyrazole-4-sulfonamide
SMILESCOc1ccc(C)cc1C1(CNS(=O)(=O)c2cnn(C)c2)CCOCC1
InChIInChI=1S/C18H25N3O4S/c1-14-4-5-17(24-3)16(10-14)18(6-8-25-9-7-18)13-20-26(22,23)15-11-19-21(2)12-15/h4-5,10-12,20H,6-9,13H2,1-3H3
InChIKeyPKTMREROGXDDQG-UHFFFAOYSA-N
XLogP1.76
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylpyrazole-4-sulfonamide (CID 86839334) is N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylpyrazole-4-sulfonamide is COc1ccc(C)cc1C1(CNS(=O)(=O)c2cnn(C)c2)CCOCC1.
What is the InChIKey of N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is PKTMREROGXDDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-14-4-5-17(24-3)16(10-14)18(6-8-25-9-7-18)13-20-26(22,23)15-11-19-21(2)12-15/h4-5,10-12,20H,6-9,13H2,1-3H3.
What are the key properties of N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylpyrazole-4-sulfonamide?
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 379.48 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 86839334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).