2-[(2R)-4-(3-chlorophenyl)sulfonyl-6-[(2,6-dichlorobenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyacetic acid

C25H20Cl3NO6S — CID 118055898

IUPAC2-[(2R)-4-(3-chlorophenyl)sulfonyl-6-[(2,6-dichlorobenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyacetic acid
SMILESO=C(Nc1ccc2c(c1)C(S(=O)(=O)c1cccc(Cl)c1)C[C@H](C(O)C(=O)O)C2)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H20Cl3NO6S/c26-15-3-1-4-17(11-15)36(34,35)21-10-14(23(30)25(32)33)9-13-7-8-16(12-18(13)21)29-24(31)22-19(27)5-2-6-20(22)28/h1-8,11-12,14,21,23,30H,9-10H2,(H,29,31)(H,32,33)/t14-,21?,23?/m1/s1
InChIKeyUCTNSPFGWZOCJI-SQTJOVDMSA-N
MW568.86 g/mol
LogP5.42
Rot. Bonds6

About 2-[(2R)-4-(3-chlorophenyl)sulfonyl-6-[(2,6-dichlorobenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyacetic acid

2-[(2R)-4-(3-chlorophenyl)sulfonyl-6-[(2,6-dichlorobenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyacetic acid (PubChem CID 118055898) has the molecular formula C25H20Cl3NO6S and a molecular weight of 568.86 g/mol. Its IUPAC name is 2-[(2R)-4-(3-chlorophenyl)sulfonyl-6-[(2,6-dichlorobenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[(2R)-4-(3-chlorophenyl)sulfonyl-6-[(2,6-dichlorobenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyacetic acid
PubChem CID118055898
Molecular FormulaC25H20Cl3NO6S
Molecular Weight568.86 g/mol
Exact Mass567.01
IUPAC Name2-[(2R)-4-(3-chlorophenyl)sulfonyl-6-[(2,6-dichlorobenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyacetic acid
SMILESO=C(Nc1ccc2c(c1)C(S(=O)(=O)c1cccc(Cl)c1)C[C@H](C(O)C(=O)O)C2)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H20Cl3NO6S/c26-15-3-1-4-17(11-15)36(34,35)21-10-14(23(30)25(32)33)9-13-7-8-16(12-18(13)21)29-24(31)22-19(27)5-2-6-20(22)28/h1-8,11-12,14,21,23,30H,9-10H2,(H,29,31)(H,32,33)/t14-,21?,23?/m1/s1
InChIKeyUCTNSPFGWZOCJI-SQTJOVDMSA-N
XLogP5.42
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.86
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6R)-6-amino-8-(3-chlorophenyl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-dichlorobenzamide
CID 118055885
N-[6-[[acetyl(methyl)amino]methyl]-8-(3-chlorophenyl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-dichlorobenzamide
CID 123826627
2,6-dichloro-N-[(6R)-8-(3-chlorophenyl)sulfonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide
CID 118055859
2,6-dichloro-N-[8-(3-chlorophenyl)sulfonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide
CID 123861532
2-[1-(3-chlorophenyl)sulfonyl-7-[(2,6-dichlorobenzoyl)amino]-3,4-dihydro-2H-1,8-naphthyridin-3-yl]-2-hydroxyacetic acid
CID 123996266
2,6-dichloro-N-(3,4-difluorophenyl)benzamide
CID 4128288
5-(benzenesulfonamido)-2-chloro-N-(3-chlorophenyl)benzamide
CID 92674550
2-chloro-N-[1-(3-chlorophenyl)sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide
CID 69282264
(2S)-2-[[(4R)-4-amino-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 69351456
2,6-dichloro-N-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide
CID 123287107
2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 13059785
2,6-dichloro-N-(1,2,3,4-tetrahydroquinolin-7-yl)benzamide
CID 63930601

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(3-chlorophenyl)sulfonyl-6-[(2,6-dichlorobenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[(2R)-4-(3-chlorophenyl)sulfonyl-6-[(2,6-dichlorobenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyacetic acid (CID 118055898) is 2-[(2R)-4-(3-chlorophenyl)sulfonyl-6-[(2,6-dichlorobenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[(2R)-4-(3-chlorophenyl)sulfonyl-6-[(2,6-dichlorobenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[(2R)-4-(3-chlorophenyl)sulfonyl-6-[(2,6-dichlorobenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyacetic acid is O=C(Nc1ccc2c(c1)C(S(=O)(=O)c1cccc(Cl)c1)C[C@H](C(O)C(=O)O)C2)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2R)-4-(3-chlorophenyl)sulfonyl-6-[(2,6-dichlorobenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyacetic acid?
The InChIKey is UCTNSPFGWZOCJI-SQTJOVDMSA-N. The full InChI is InChI=1S/C25H20Cl3NO6S/c26-15-3-1-4-17(11-15)36(34,35)21-10-14(23(30)25(32)33)9-13-7-8-16(12-18(13)21)29-24(31)22-19(27)5-2-6-20(22)28/h1-8,11-12,14,21,23,30H,9-10H2,(H,29,31)(H,32,33)/t14-,21?,23?/m1/s1.
What are the key properties of 2-[(2R)-4-(3-chlorophenyl)sulfonyl-6-[(2,6-dichlorobenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyacetic acid?
2-[(2R)-4-(3-chlorophenyl)sulfonyl-6-[(2,6-dichlorobenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyacetic acid has a molecular weight of 568.86 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(3-chlorophenyl)sulfonyl-6-[(2,6-dichlorobenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 118055898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).