2,6-dichloro-N-[(3R)-1-(3-cyclopropylphenyl)sulfonyl-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide

C26H24Cl2N2O4S — CID 118055870

IUPAC2,6-dichloro-N-[(3R)-1-(3-cyclopropylphenyl)sulfonyl-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C3CC3)c1)C[C@H](CO)C2)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H24Cl2N2O4S/c27-22-5-2-6-23(28)25(22)26(32)29-20-10-9-19-11-16(15-31)14-30(24(19)13-20)35(33,34)21-4-1-3-18(12-21)17-7-8-17/h1-6,9-10,12-13,16-17,31H,7-8,11,14-15H2,(H,29,32)/t16-/m1/s1
InChIKeyFUKQALJSTHURCM-MRXNPFEDSA-N
MW531.46 g/mol
LogP5.48
Rot. Bonds6

About 2,6-dichloro-N-[(3R)-1-(3-cyclopropylphenyl)sulfonyl-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide

2,6-dichloro-N-[(3R)-1-(3-cyclopropylphenyl)sulfonyl-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide (PubChem CID 118055870) has the molecular formula C26H24Cl2N2O4S and a molecular weight of 531.46 g/mol. Its IUPAC name is 2,6-dichloro-N-[(3R)-1-(3-cyclopropylphenyl)sulfonyl-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(3R)-1-(3-cyclopropylphenyl)sulfonyl-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
PubChem CID118055870
Molecular FormulaC26H24Cl2N2O4S
Molecular Weight531.46 g/mol
Exact Mass530.08
IUPAC Name2,6-dichloro-N-[(3R)-1-(3-cyclopropylphenyl)sulfonyl-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C3CC3)c1)C[C@H](CO)C2)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H24Cl2N2O4S/c27-22-5-2-6-23(28)25(22)26(32)29-20-10-9-19-11-16(15-31)14-30(24(19)13-20)35(33,34)21-4-1-3-18(12-21)17-7-8-17/h1-6,9-10,12-13,16-17,31H,7-8,11,14-15H2,(H,29,32)/t16-/m1/s1
InChIKeyFUKQALJSTHURCM-MRXNPFEDSA-N
XLogP5.48
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.46
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dichloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 69282851
2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide
CID 77406842
2-chloro-6-fluoro-N-[1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-6-yl]benzamide
CID 138454916
N-[7-amino-5-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-2,6-dichlorobenzamide
CID 123502628
2,6-dichloro-N-[4-(3-cyclopropylphenyl)sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
CID 144913092
2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
CID 69282396
N-[1-(3-cyclopropylphenyl)sulfonyl-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]acetamide
CID 161476933
2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 69282410
N-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide
CID 69282347
2,6-dichloro-N-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide
CID 123287107
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chlorobenzamide
CID 18565097
N-[7-(2-aminopropanoylamino)-5-(3-chlorophenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-2,6-dichlorobenzamide
CID 123268028

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(3R)-1-(3-cyclopropylphenyl)sulfonyl-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[(3R)-1-(3-cyclopropylphenyl)sulfonyl-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide (CID 118055870) is 2,6-dichloro-N-[(3R)-1-(3-cyclopropylphenyl)sulfonyl-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[(3R)-1-(3-cyclopropylphenyl)sulfonyl-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[(3R)-1-(3-cyclopropylphenyl)sulfonyl-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide is O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C3CC3)c1)C[C@H](CO)C2)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[(3R)-1-(3-cyclopropylphenyl)sulfonyl-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide?
The InChIKey is FUKQALJSTHURCM-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24Cl2N2O4S/c27-22-5-2-6-23(28)25(22)26(32)29-20-10-9-19-11-16(15-31)14-30(24(19)13-20)35(33,34)21-4-1-3-18(12-21)17-7-8-17/h1-6,9-10,12-13,16-17,31H,7-8,11,14-15H2,(H,29,32)/t16-/m1/s1.
What are the key properties of 2,6-dichloro-N-[(3R)-1-(3-cyclopropylphenyl)sulfonyl-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide?
2,6-dichloro-N-[(3R)-1-(3-cyclopropylphenyl)sulfonyl-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide has a molecular weight of 531.46 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(3R)-1-(3-cyclopropylphenyl)sulfonyl-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide is sourced from PubChem (CID 118055870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).