2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

C23H30N2O5S — CID 133188156

IUPAC2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCOc1ccc(N(CC(=O)NC(C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1OC
InChIInChI=1S/C23H30N2O5S/c1-16(18-10-9-17-7-5-6-8-19(17)13-18)24-23(26)15-25(31(4,27)28)20-11-12-21(29-2)22(14-20)30-3/h9-14,16H,5-8,15H2,1-4H3,(H,24,26)
InChIKeyBCWKJWTVQBKHQI-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.23
Rot. Bonds8

About 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (PubChem CID 133188156) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
PubChem CID133188156
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCOc1ccc(N(CC(=O)NC(C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1OC
InChIInChI=1S/C23H30N2O5S/c1-16(18-10-9-17-7-5-6-8-19(17)13-18)24-23(26)15-25(31(4,27)28)20-11-12-21(29-2)22(14-20)30-3/h9-14,16H,5-8,15H2,1-4H3,(H,24,26)
InChIKeyBCWKJWTVQBKHQI-UHFFFAOYSA-N
XLogP3.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 125087231
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 125063285
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 46763358
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 43916316
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 133188756
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 28573775
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28635578
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 93487781
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 99959520
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 133188775
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 133188770
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide
CID 125078061

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (CID 133188156) is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is COc1ccc(N(CC(=O)NC(C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The InChIKey is BCWKJWTVQBKHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-16(18-10-9-17-7-5-6-8-19(17)13-18)24-23(26)15-25(31(4,27)28)20-11-12-21(29-2)22(14-20)30-3/h9-14,16H,5-8,15H2,1-4H3,(H,24,26).
What are the key properties of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide has a molecular weight of 446.57 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 133188156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).