3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate

C18H20NO4S- — CID 8822853

IUPAC3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate
SMILESCC[C@H](C)c1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1C
InChIInChI=1S/C18H21NO4S/c1-4-12(2)15-7-5-6-8-16(15)19-24(22,23)17-11-14(18(20)21)10-9-13(17)3/h5-12,19H,4H2,1-3H3,(H,20,21)/p-1/t12-/m0/s1
InChIKeyMQZWWDVHRKPVGU-LBPRGKRZSA-M
MW346.43 g/mol
LogP2.67
Rot. Bonds6

About 3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate

3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate (PubChem CID 8822853) has the molecular formula C18H20NO4S- and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Name3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate
PubChem CID8822853
Molecular FormulaC18H20NO4S-
Molecular Weight346.43 g/mol
Exact Mass346.11
IUPAC Name3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate
SMILESCC[C@H](C)c1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1C
InChIInChI=1S/C18H21NO4S/c1-4-12(2)15-7-5-6-8-16(15)19-24(22,23)17-11-14(18(20)21)10-9-13(17)3/h5-12,19H,4H2,1-3H3,(H,20,21)/p-1/t12-/m0/s1
InChIKeyMQZWWDVHRKPVGU-LBPRGKRZSA-M
XLogP2.67
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
CID 35507391
3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate
CID 6957575
3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate
CID 8822291
N-(2-butan-2-ylphenyl)-2,3,5,6-tetramethylbenzenesulfonamide
CID 22774422
4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(2-propan-2-ylphenyl)benzamide
CID 126411653
3-[(3,5-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate
CID 8822569
4-bromo-N-(2-butan-2-ylphenyl)-2-ethylbenzenesulfonamide
CID 3822768
3-(2-hydroxyethylsulfamoyl)-4-methylbenzoate
CID 7024656
3-[(2,5-dimethylphenyl)sulfamoyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-methylbenzamide
CID 100619306
3-[(3,4-dimethylphenyl)sulfamoyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylbenzamide
CID 133163076
N,4-dimethyl-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 3581351
N-(2-butan-2-ylphenyl)-3-methylbenzenesulfonamide
CID 25036710

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate?
The IUPAC name of 3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate (CID 8822853) is 3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for 3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate?
The canonical SMILES for 3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate is CC[C@H](C)c1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1C.
What is the InChIKey of 3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate?
The InChIKey is MQZWWDVHRKPVGU-LBPRGKRZSA-M. The full InChI is InChI=1S/C18H21NO4S/c1-4-12(2)15-7-5-6-8-16(15)19-24(22,23)17-11-14(18(20)21)10-9-13(17)3/h5-12,19H,4H2,1-3H3,(H,20,21)/p-1/t12-/m0/s1.
What are the key properties of 3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate?
3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate has a molecular weight of 346.43 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 8822853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).