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

C24H30FN3O2S — CID 29095288

IUPAC4-[(2R)-butan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cn(CC)nc2C)cc1
InChIInChI=1S/C24H30FN3O2S/c1-5-18(3)21-9-13-24(14-10-21)31(29,30)28(15-20-7-11-23(25)12-8-20)17-22-16-27(6-2)26-19(22)4/h7-14,16,18H,5-6,15,17H2,1-4H3/t18-/m1/s1
InChIKeyFYWVRDKPQDSDDX-GOSISDBHSA-N
MW443.59 g/mol
LogP5.26
Rot. Bonds9

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

4-[(2R)-butan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 29095288) has the molecular formula C24H30FN3O2S and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[(2R)-butan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2R)-butan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
PubChem CID29095288
Molecular FormulaC24H30FN3O2S
Molecular Weight443.59 g/mol
Exact Mass443.20
IUPAC Name4-[(2R)-butan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cn(CC)nc2C)cc1
InChIInChI=1S/C24H30FN3O2S/c1-5-18(3)21-9-13-24(14-10-21)31(29,30)28(15-20-7-11-23(25)12-8-20)17-22-16-27(6-2)26-19(22)4/h7-14,16,18H,5-6,15,17H2,1-4H3/t18-/m1/s1
InChIKeyFYWVRDKPQDSDDX-GOSISDBHSA-N
XLogP5.26
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 154874634
4-butan-2-yl-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 22204133
N,N-dibenzyl-1-ethyl-4-fluoropyrazole-3-sulfonamide
CID 146570707
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962826
1-(difluoromethyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylpyrazole-4-sulfonamide
CID 29092773
1-butan-2-yl-4-fluorobenzene
CID 11829648
4-fluoro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 26027770
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide
CID 22203942
4-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 44822169
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide
CID 46138766
N,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 23658868
1-N-cyclopropyl-4-N,4-N-bis[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1176403

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-butan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-[(2R)-butan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide (CID 29095288) is 4-[(2R)-butan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(2R)-butan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(2R)-butan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide is CC[C@@H](C)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cn(CC)nc2C)cc1.
What is the InChIKey of 4-[(2R)-butan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is FYWVRDKPQDSDDX-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30FN3O2S/c1-5-18(3)21-9-13-24(14-10-21)31(29,30)28(15-20-7-11-23(25)12-8-20)17-22-16-27(6-2)26-19(22)4/h7-14,16,18H,5-6,15,17H2,1-4H3/t18-/m1/s1.
What are the key properties of 4-[(2R)-butan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
4-[(2R)-butan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 443.59 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-butan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 29095288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).