4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

C25H25ClN2O3S — CID 99130942

IUPAC4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1)c1cccc(Cl)c1
InChIInChI=1S/C25H25ClN2O3S/c1-32(30,31)28(22-9-5-8-21(26)16-22)17-18-12-14-20(15-13-18)25(29)27-24-11-4-7-19-6-2-3-10-23(19)24/h2-3,5-6,8-10,12-16,24H,4,7,11,17H2,1H3,(H,27,29)/t24-/m1/s1
InChIKeyGYCQURFZYLZQHS-XMMPIXPASA-N
MW469.01 g/mol
LogP5.11
Rot. Bonds6

About 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (PubChem CID 99130942) has the molecular formula C25H25ClN2O3S and a molecular weight of 469.01 g/mol. Its IUPAC name is 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.

Molecular Properties

Compound Name4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
PubChem CID99130942
Molecular FormulaC25H25ClN2O3S
Molecular Weight469.01 g/mol
Exact Mass468.13
IUPAC Name4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1)c1cccc(Cl)c1
InChIInChI=1S/C25H25ClN2O3S/c1-32(30,31)28(22-9-5-8-21(26)16-22)17-18-12-14-20(15-13-18)25(29)27-24-11-4-7-19-6-2-3-10-23(19)24/h2-3,5-6,8-10,12-16,24H,4,7,11,17H2,1H3,(H,27,29)/t24-/m1/s1
InChIKeyGYCQURFZYLZQHS-XMMPIXPASA-N
XLogP5.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92680447
2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 28984802
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 99132566
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 43886405
4-[methylsulfonyl(prop-2-enyl)amino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 30398560
3-[methyl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 95118644
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 94018656
2-(3-chloro-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 46771192
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 43898475
4-(aminomethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide;hydrochloride
CID 119263397
4-(sulfamoylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 95146458
4-(dimethylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 4681400

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The IUPAC name of 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (CID 99130942) is 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.
What is the SMILES notation for 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The canonical SMILES for 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is CS(=O)(=O)N(Cc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1)c1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The InChIKey is GYCQURFZYLZQHS-XMMPIXPASA-N. The full InChI is InChI=1S/C25H25ClN2O3S/c1-32(30,31)28(22-9-5-8-21(26)16-22)17-18-12-14-20(15-13-18)25(29)27-24-11-4-7-19-6-2-3-10-23(19)24/h2-3,5-6,8-10,12-16,24H,4,7,11,17H2,1H3,(H,27,29)/t24-/m1/s1.
What are the key properties of 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide has a molecular weight of 469.01 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is sourced from PubChem (CID 99130942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).