4-methoxy-3-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide

C18H22N4O3S — CID 90620786

IUPAC4-methoxy-3-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)cc1C
InChIInChI=1S/C18H22N4O3S/c1-13-9-16(6-7-17(13)25-3)26(23,24)20-8-4-5-15-11-19-18-10-14(2)21-22(18)12-15/h6-7,9-12,20H,4-5,8H2,1-3H3
InChIKeyQXDYKXXJKJYFSS-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.27
Rot. Bonds7

About 4-methoxy-3-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide

4-methoxy-3-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide (PubChem CID 90620786) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 4-methoxy-3-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide
PubChem CID90620786
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name4-methoxy-3-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)cc1C
InChIInChI=1S/C18H22N4O3S/c1-13-9-16(6-7-17(13)25-3)26(23,24)20-8-4-5-15-11-19-18-10-14(2)21-22(18)12-15/h6-7,9-12,20H,4-5,8H2,1-3H3
InChIKeyQXDYKXXJKJYFSS-UHFFFAOYSA-N
XLogP2.27
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide
CID 90620838
3-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide
CID 73168309
N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]-3-phenylbenzenesulfonamide
CID 90620853
3-(4-chlorophenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide
CID 90620854
4-(3-chlorophenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide
CID 73168315
4-methoxy-3-methyl-N-(4-pyridin-3-ylbutyl)benzenesulfonamide
CID 110661328
N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide
CID 16890780
4-methoxy-3-methyl-N-[2-(1,3-oxazol-4-yl)ethyl]benzenesulfonamide
CID 110722035
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-3-methylbenzenesulfonamide
CID 848320
2-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide
CID 90620689
3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide
CID 92680028
N-[2-(ethylamino)ethyl]-4-methoxy-3-methylbenzenesulfonamide;hydrochloride
CID 119973818

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-3-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide (CID 90620786) is 4-methoxy-3-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-3-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)cc1C.
What is the InChIKey of 4-methoxy-3-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide?
The InChIKey is QXDYKXXJKJYFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-13-9-16(6-7-17(13)25-3)26(23,24)20-8-4-5-15-11-19-18-10-14(2)21-22(18)12-15/h6-7,9-12,20H,4-5,8H2,1-3H3.
What are the key properties of 4-methoxy-3-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide?
4-methoxy-3-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide has a molecular weight of 374.47 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 90620786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).