2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

C28H31ClN2O3S — CID 125064026

IUPAC2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C28H31ClN2O3S/c1-19-8-14-26(15-9-19)35(33,34)31(25-13-10-20(2)27(29)17-25)18-28(32)30-21(3)23-12-11-22-6-4-5-7-24(22)16-23/h8-17,21H,4-7,18H2,1-3H3,(H,30,32)/t21-/m1/s1
InChIKeyULUPLJUCHSOIJY-OAQYLSRUSA-N
MW511.09 g/mol
LogP5.91
Rot. Bonds7

About 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (PubChem CID 125064026) has the molecular formula C28H31ClN2O3S and a molecular weight of 511.09 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
PubChem CID125064026
Molecular FormulaC28H31ClN2O3S
Molecular Weight511.09 g/mol
Exact Mass510.17
IUPAC Name2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C28H31ClN2O3S/c1-19-8-14-26(15-9-19)35(33,34)31(25-13-10-20(2)27(29)17-25)18-28(32)30-21(3)23-12-11-22-6-4-5-7-24(22)16-23/h8-17,21H,4-7,18H2,1-3H3,(H,30,32)/t21-/m1/s1
InChIKeyULUPLJUCHSOIJY-OAQYLSRUSA-N
XLogP5.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.09
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 125081428
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 125063550
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188132
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 125084381
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188100
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188189
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 125079504
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 133191999
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188122
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
CID 43894949
N-[(2S)-butan-2-yl]-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30172785
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide
CID 133191146

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The IUPAC name of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (CID 125064026) is 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The InChIKey is ULUPLJUCHSOIJY-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31ClN2O3S/c1-19-8-14-26(15-9-19)35(33,34)31(25-13-10-20(2)27(29)17-25)18-28(32)30-21(3)23-12-11-22-6-4-5-7-24(22)16-23/h8-17,21H,4-7,18H2,1-3H3,(H,30,32)/t21-/m1/s1.
What are the key properties of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide has a molecular weight of 511.09 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 125064026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).