N-[6-[[acetyl(methyl)amino]methyl]-8-(3-chlorophenyl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-dichlorobenzamide

C27H25Cl3N2O4S — CID 123826627

IUPACN-[6-[[acetyl(methyl)amino]methyl]-8-(3-chlorophenyl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-dichlorobenzamide
SMILESCC(=O)N(C)CC1Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2C(S(=O)(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C27H25Cl3N2O4S/c1-16(33)32(2)15-17-11-18-9-10-20(31-27(34)26-23(29)7-4-8-24(26)30)14-22(18)25(12-17)37(35,36)21-6-3-5-19(28)13-21/h3-10,13-14,17,25H,11-12,15H2,1-2H3,(H,31,34)
InChIKeySVPQAWCLSYYLIA-UHFFFAOYSA-N
MW579.93 g/mol
LogP6.45
Rot. Bonds6

About N-[6-[[acetyl(methyl)amino]methyl]-8-(3-chlorophenyl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-dichlorobenzamide

N-[6-[[acetyl(methyl)amino]methyl]-8-(3-chlorophenyl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-dichlorobenzamide (PubChem CID 123826627) has the molecular formula C27H25Cl3N2O4S and a molecular weight of 579.93 g/mol. Its IUPAC name is N-[6-[[acetyl(methyl)amino]methyl]-8-(3-chlorophenyl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-dichlorobenzamide.

Molecular Properties

Compound NameN-[6-[[acetyl(methyl)amino]methyl]-8-(3-chlorophenyl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-dichlorobenzamide
PubChem CID123826627
Molecular FormulaC27H25Cl3N2O4S
Molecular Weight579.93 g/mol
Exact Mass578.06
IUPAC NameN-[6-[[acetyl(methyl)amino]methyl]-8-(3-chlorophenyl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-dichlorobenzamide
SMILESCC(=O)N(C)CC1Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2C(S(=O)(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C27H25Cl3N2O4S/c1-16(33)32(2)15-17-11-18-9-10-20(31-27(34)26-23(29)7-4-8-24(26)30)14-22(18)25(12-17)37(35,36)21-6-3-5-19(28)13-21/h3-10,13-14,17,25H,11-12,15H2,1-2H3,(H,31,34)
InChIKeySVPQAWCLSYYLIA-UHFFFAOYSA-N
XLogP6.45
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.93
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
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-[(2R)-4-(3-chlorophenyl)sulfonyl-6-[(2,6-dichlorobenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyacetic acid
CID 118055898
N-[2-[[acetyl(methyl)amino]methyl]-4-(3-chlorophenyl)sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide
CID 123638259
2,6-dichloro-N-[(3R)-1-(3-cyclopropylphenyl)sulfonyl-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 118055870
2,6-dichloro-N-(4-methylphenyl)benzamide
CID 5152296
N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2,6-dichlorobenzamide
CID 17311636
2,6-dichloro-N-(3,4-difluorophenyl)benzamide
CID 4128288
2,6-dichloro-N-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide
CID 123287107
2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
CID 118070862
N-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide
CID 90088421

Frequently Asked Questions

What is the IUPAC name of N-[6-[[acetyl(methyl)amino]methyl]-8-(3-chlorophenyl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-dichlorobenzamide?
The IUPAC name of N-[6-[[acetyl(methyl)amino]methyl]-8-(3-chlorophenyl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-dichlorobenzamide (CID 123826627) is N-[6-[[acetyl(methyl)amino]methyl]-8-(3-chlorophenyl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-dichlorobenzamide.
What is the SMILES notation for N-[6-[[acetyl(methyl)amino]methyl]-8-(3-chlorophenyl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-dichlorobenzamide?
The canonical SMILES for N-[6-[[acetyl(methyl)amino]methyl]-8-(3-chlorophenyl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-dichlorobenzamide is CC(=O)N(C)CC1Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2C(S(=O)(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of N-[6-[[acetyl(methyl)amino]methyl]-8-(3-chlorophenyl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-dichlorobenzamide?
The InChIKey is SVPQAWCLSYYLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl3N2O4S/c1-16(33)32(2)15-17-11-18-9-10-20(31-27(34)26-23(29)7-4-8-24(26)30)14-22(18)25(12-17)37(35,36)21-6-3-5-19(28)13-21/h3-10,13-14,17,25H,11-12,15H2,1-2H3,(H,31,34).
What are the key properties of N-[6-[[acetyl(methyl)amino]methyl]-8-(3-chlorophenyl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-dichlorobenzamide?
N-[6-[[acetyl(methyl)amino]methyl]-8-(3-chlorophenyl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-dichlorobenzamide has a molecular weight of 579.93 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[acetyl(methyl)amino]methyl]-8-(3-chlorophenyl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-dichlorobenzamide is sourced from PubChem (CID 123826627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).