4-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

C25H33N3O4S — CID 44822169

IUPAC4-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)N(CCc2ccc(OC)c(OC)c2)Cc2cnn(C)c2)cc1
InChIInChI=1S/C25H33N3O4S/c1-6-19(2)22-8-10-23(11-9-22)33(29,30)28(18-21-16-26-27(3)17-21)14-13-20-7-12-24(31-4)25(15-20)32-5/h7-12,15-17,19H,6,13-14,18H2,1-5H3
InChIKeyYJAFCTQROJIFFC-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.38
Rot. Bonds11

About 4-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

4-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 44822169) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 4-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID44822169
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name4-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)N(CCc2ccc(OC)c(OC)c2)Cc2cnn(C)c2)cc1
InChIInChI=1S/C25H33N3O4S/c1-6-19(2)22-8-10-23(11-9-22)33(29,30)28(18-21-16-26-27(3)17-21)14-13-20-7-12-24(31-4)25(15-20)32-5/h7-12,15-17,19H,6,13-14,18H2,1-5H3
InChIKeyYJAFCTQROJIFFC-UHFFFAOYSA-N
XLogP4.38
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2R)-butan-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 25467365
N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 47812984
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 42698342
4-butan-2-yl-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 22204133
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 19576925
N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yloxybenzenesulfonamide
CID 39623415
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide
CID 42696393
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111241987
6-chloro-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 47400652

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 44822169) is 4-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is CCC(C)c1ccc(S(=O)(=O)N(CCc2ccc(OC)c(OC)c2)Cc2cnn(C)c2)cc1.
What is the InChIKey of 4-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is YJAFCTQROJIFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-6-19(2)22-8-10-23(11-9-22)33(29,30)28(18-21-16-26-27(3)17-21)14-13-20-7-12-24(31-4)25(15-20)32-5/h7-12,15-17,19H,6,13-14,18H2,1-5H3.
What are the key properties of 4-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
4-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 471.62 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 44822169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).