4-[4-[benzenesulfonyl-(3-methoxy-2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-ylcarbamic acid

C22H30N2O6S — CID 123706151

IUPAC4-[4-[benzenesulfonyl-(3-methoxy-2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-ylcarbamic acid
SMILESCOCC(C)CN(c1ccc(CCC(C)NC(=O)O)cc1O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30N2O6S/c1-16(15-30-3)14-24(31(28,29)19-7-5-4-6-8-19)20-12-11-18(13-21(20)25)10-9-17(2)23-22(26)27/h4-8,11-13,16-17,23,25H,9-10,14-15H2,1-3H3,(H,26,27)
InChIKeyNTNTUQQZPJJPHN-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.46
Rot. Bonds11

About 4-[4-[benzenesulfonyl-(3-methoxy-2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-ylcarbamic acid

4-[4-[benzenesulfonyl-(3-methoxy-2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-ylcarbamic acid (PubChem CID 123706151) has the molecular formula C22H30N2O6S and a molecular weight of 450.56 g/mol. Its IUPAC name is 4-[4-[benzenesulfonyl-(3-methoxy-2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-ylcarbamic acid.

Molecular Properties

Compound Name4-[4-[benzenesulfonyl-(3-methoxy-2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-ylcarbamic acid
PubChem CID123706151
Molecular FormulaC22H30N2O6S
Molecular Weight450.56 g/mol
Exact Mass450.18
IUPAC Name4-[4-[benzenesulfonyl-(3-methoxy-2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-ylcarbamic acid
SMILESCOCC(C)CN(c1ccc(CCC(C)NC(=O)O)cc1O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30N2O6S/c1-16(15-30-3)14-24(31(28,29)19-7-5-4-6-8-19)20-12-11-18(13-21(20)25)10-9-17(2)23-22(26)27/h4-8,11-13,16-17,23,25H,9-10,14-15H2,1-3H3,(H,26,27)
InChIKeyNTNTUQQZPJJPHN-UHFFFAOYSA-N
XLogP3.46
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

oxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate
CID 118871984
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
2-[benzenesulfonyl(benzyl)amino]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 92517180
2-[4-[benzenesulfonyl(methyl)amino]phenyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 100787781
2-[benzenesulfonyl(benzyl)amino]-N-propan-2-ylbenzamide
CID 1203953
[(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate
CID 67170950
(2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid
CID 104983226
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 27209685
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-propan-2-ylacetamide
CID 3139074
3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide
CID 67172021
3-[4-(diethylsulfamoyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 29206514
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 124537240

Frequently Asked Questions

What is the IUPAC name of 4-[4-[benzenesulfonyl-(3-methoxy-2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-ylcarbamic acid?
The IUPAC name of 4-[4-[benzenesulfonyl-(3-methoxy-2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-ylcarbamic acid (CID 123706151) is 4-[4-[benzenesulfonyl-(3-methoxy-2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-ylcarbamic acid.
What is the SMILES notation for 4-[4-[benzenesulfonyl-(3-methoxy-2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-ylcarbamic acid?
The canonical SMILES for 4-[4-[benzenesulfonyl-(3-methoxy-2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-ylcarbamic acid is COCC(C)CN(c1ccc(CCC(C)NC(=O)O)cc1O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[4-[benzenesulfonyl-(3-methoxy-2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-ylcarbamic acid?
The InChIKey is NTNTUQQZPJJPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6S/c1-16(15-30-3)14-24(31(28,29)19-7-5-4-6-8-19)20-12-11-18(13-21(20)25)10-9-17(2)23-22(26)27/h4-8,11-13,16-17,23,25H,9-10,14-15H2,1-3H3,(H,26,27).
What are the key properties of 4-[4-[benzenesulfonyl-(3-methoxy-2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-ylcarbamic acid?
4-[4-[benzenesulfonyl-(3-methoxy-2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-ylcarbamic acid has a molecular weight of 450.56 g/mol, XLogP of 3.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[benzenesulfonyl-(3-methoxy-2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-ylcarbamic acid is sourced from PubChem (CID 123706151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).