3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide

C22H27N3O5S — CID 1094236

IUPAC3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
SMILESCC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)c1
InChIInChI=1S/C22H27N3O5S/c1-15(2)21(26)25-18-6-3-5-16(13-18)22(27)24-17-8-10-20(11-9-17)31(28,29)23-14-19-7-4-12-30-19/h3,5-6,8-11,13,15,19,23H,4,7,12,14H2,1-2H3,(H,24,27)(H,25,26)/t19-/m1/s1
InChIKeyXTGDGWQSXVGNRL-LJQANCHMSA-N
MW445.54 g/mol
LogP2.99
Rot. Bonds8

About 3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide

3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide (PubChem CID 1094236) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
PubChem CID1094236
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
SMILESCC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)c1
InChIInChI=1S/C22H27N3O5S/c1-15(2)21(26)25-18-6-3-5-16(13-18)22(27)24-17-8-10-20(11-9-17)31(28,29)23-14-19-7-4-12-30-19/h3,5-6,8-11,13,15,19,23H,4,7,12,14H2,1-2H3,(H,24,27)(H,25,26)/t19-/m1/s1
InChIKeyXTGDGWQSXVGNRL-LJQANCHMSA-N
XLogP2.99
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-ethylbutanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 41300861
N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]-3-propan-2-yloxybenzamide
CID 17147003
3-fluoro-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 1094225
N-(4-acetamidophenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 24539464
N-(3-chlorophenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109063911
N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]-2,2-diphenylacetamide
CID 17147844
N-(4-bromo-3-methylphenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 24646358
N-(3-methoxyphenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 43001593
N-[3-(difluoromethoxy)phenyl]-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 55849060
3-(cyclopropylmethylsulfamoyl)-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 55617470
2,6-dichloro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 3158279
N-(4-cyanophenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109063915

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide?
The IUPAC name of 3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide (CID 1094236) is 3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide.
What is the SMILES notation for 3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide?
The canonical SMILES for 3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide is CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)c1.
What is the InChIKey of 3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide?
The InChIKey is XTGDGWQSXVGNRL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-15(2)21(26)25-18-6-3-5-16(13-18)22(27)24-17-8-10-20(11-9-17)31(28,29)23-14-19-7-4-12-30-19/h3,5-6,8-11,13,15,19,23H,4,7,12,14H2,1-2H3,(H,24,27)(H,25,26)/t19-/m1/s1.
What are the key properties of 3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide?
3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide has a molecular weight of 445.54 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide is sourced from PubChem (CID 1094236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).