propan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate

C22H28N2O6S — CID 133240954

IUPACpropan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate
SMILESCOc1ccc(NS(=O)(=O)c2cc(C(=O)OC(C)C)ccc2NCC2CCCO2)cc1
InChIInChI=1S/C22H28N2O6S/c1-15(2)30-22(25)16-6-11-20(23-14-19-5-4-12-29-19)21(13-16)31(26,27)24-17-7-9-18(28-3)10-8-17/h6-11,13,15,19,23-24H,4-5,12,14H2,1-3H3
InChIKeyODKYOJCUJMFDNL-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.65
Rot. Bonds9

About propan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate

propan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate (PubChem CID 133240954) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is propan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate
PubChem CID133240954
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Namepropan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate
SMILESCOc1ccc(NS(=O)(=O)c2cc(C(=O)OC(C)C)ccc2NCC2CCCO2)cc1
InChIInChI=1S/C22H28N2O6S/c1-15(2)30-22(25)16-6-11-20(23-14-19-5-4-12-29-19)21(13-16)31(26,27)24-17-7-9-18(28-3)10-8-17/h6-11,13,15,19,23-24H,4-5,12,14H2,1-3H3
InChIKeyODKYOJCUJMFDNL-UHFFFAOYSA-N
XLogP3.65
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-dimethoxy-N-[4-(oxolan-2-ylmethylamino)phenyl]benzenesulfonamide
CID 112981250
4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99980386
propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423
2-methyl-N-(oxolan-2-ylmethyl)-4-propan-2-yloxyaniline
CID 82836058
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]-4-methylbenzoate
CID 9068373
1-[4-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropane-1-carboxamide
CID 92880189
3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99978317
propan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 132667641
4-[(4-ethoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26871354
6-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]sulfanyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 46388064
(2R)-2-[(4-methoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7453365
propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]-4-(pentan-2-ylamino)benzoate
CID 132671756

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate?
The IUPAC name of propan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate (CID 133240954) is propan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate.
What is the SMILES notation for propan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate?
The canonical SMILES for propan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate is COc1ccc(NS(=O)(=O)c2cc(C(=O)OC(C)C)ccc2NCC2CCCO2)cc1.
What is the InChIKey of propan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate?
The InChIKey is ODKYOJCUJMFDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-15(2)30-22(25)16-6-11-20(23-14-19-5-4-12-29-19)21(13-16)31(26,27)24-17-7-9-18(28-3)10-8-17/h6-11,13,15,19,23-24H,4-5,12,14H2,1-3H3.
What are the key properties of propan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate?
propan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate has a molecular weight of 448.54 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(4-methoxyphenyl)sulfamoyl]-4-(oxolan-2-ylmethylamino)benzoate is sourced from PubChem (CID 133240954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).