N-[(2R)-butan-2-yl]-4-methoxy-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide

C29H33N3O5S — CID 98334941

IUPACN-[(2R)-butan-2-yl]-4-methoxy-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide
SMILESCC[C@@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H33N3O5S/c1-6-21(2)31(38(33,34)27-18-16-25(36-5)17-19-27)20-28-22(3)30-32(23-10-8-7-9-11-23)29(28)37-26-14-12-24(35-4)13-15-26/h7-19,21H,6,20H2,1-5H3/t21-/m1/s1
InChIKeyWNRIMTKQNNCJAX-OAQYLSRUSA-N
MW535.67 g/mol
LogP5.98
Rot. Bonds11

About N-[(2R)-butan-2-yl]-4-methoxy-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide

N-[(2R)-butan-2-yl]-4-methoxy-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide (PubChem CID 98334941) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-methoxy-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-4-methoxy-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide
PubChem CID98334941
Molecular FormulaC29H33N3O5S
Molecular Weight535.67 g/mol
Exact Mass535.21
IUPAC NameN-[(2R)-butan-2-yl]-4-methoxy-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide
SMILESCC[C@@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H33N3O5S/c1-6-21(2)31(38(33,34)27-18-16-25(36-5)17-19-27)20-28-22(3)30-32(23-10-8-7-9-11-23)29(28)37-26-14-12-24(35-4)13-15-26/h7-19,21H,6,20H2,1-5H3/t21-/m1/s1
InChIKeyWNRIMTKQNNCJAX-OAQYLSRUSA-N
XLogP5.98
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 93136014
(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol
CID 93218268
N-cyclopropyl-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-2-methylpropanamide
CID 51069070
N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide
CID 51069076
(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol
CID 93218303
N-(2-methoxyethyl)-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-2-methylpropanamide
CID 51069038
N-benzyl-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069056
N-(2-methoxyethyl)-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]propanamide
CID 51069041
N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide
CID 51068380
N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide
CID 93135372
4-fluoro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 51069031
(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-methoxypropan-2-ol
CID 98632772

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-4-methoxy-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[(2R)-butan-2-yl]-4-methoxy-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide (CID 98334941) is N-[(2R)-butan-2-yl]-4-methoxy-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-4-methoxy-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-4-methoxy-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide is CC[C@@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[(2R)-butan-2-yl]-4-methoxy-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide?
The InChIKey is WNRIMTKQNNCJAX-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-6-21(2)31(38(33,34)27-18-16-25(36-5)17-19-27)20-28-22(3)30-32(23-10-8-7-9-11-23)29(28)37-26-14-12-24(35-4)13-15-26/h7-19,21H,6,20H2,1-5H3/t21-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-4-methoxy-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide?
N-[(2R)-butan-2-yl]-4-methoxy-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide has a molecular weight of 535.67 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-4-methoxy-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 98334941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).