4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

C21H24Cl2N2O3S — CID 28569839

IUPAC4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCS(=O)(=O)N(CCCC(=O)N[C@H]1CCCc2ccccc21)c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H24Cl2N2O3S/c1-29(27,28)25(20-14-16(22)11-12-18(20)23)13-5-10-21(26)24-19-9-4-7-15-6-2-3-8-17(15)19/h2-3,6,8,11-12,14,19H,4-5,7,9-10,13H2,1H3,(H,24,26)/t19-/m0/s1
InChIKeyDIBVNABUWIXPJG-IBGZPJMESA-N
MW455.41 g/mol
LogP4.73
Rot. Bonds7

About 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 28569839) has the molecular formula C21H24Cl2N2O3S and a molecular weight of 455.41 g/mol. Its IUPAC name is 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

Molecular Properties

Compound Name4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
PubChem CID28569839
Molecular FormulaC21H24Cl2N2O3S
Molecular Weight455.41 g/mol
Exact Mass454.09
IUPAC Name4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCS(=O)(=O)N(CCCC(=O)N[C@H]1CCCc2ccccc21)c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H24Cl2N2O3S/c1-29(27,28)25(20-14-16(22)11-12-18(20)23)13-5-10-21(26)24-19-9-4-7-15-6-2-3-8-17(15)19/h2-3,6,8,11-12,14,19H,4-5,7,9-10,13H2,1H3,(H,24,26)/t19-/m0/s1
InChIKeyDIBVNABUWIXPJG-IBGZPJMESA-N
XLogP4.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92675186
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30225649
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 43898475
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 30390580
2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 28984802
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 93488529
4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
CID 133145374
N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 133202125
2-(2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30243488
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92676137
4-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 125063902
4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-ethylphenyl)butanamide
CID 21366899

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The IUPAC name of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 28569839) is 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.
What is the SMILES notation for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The canonical SMILES for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is CS(=O)(=O)N(CCCC(=O)N[C@H]1CCCc2ccccc21)c1cc(Cl)ccc1Cl.
What is the InChIKey of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The InChIKey is DIBVNABUWIXPJG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S/c1-29(27,28)25(20-14-16(22)11-12-18(20)23)13-5-10-21(26)24-19-9-4-7-15-6-2-3-8-17(15)19/h2-3,6,8,11-12,14,19H,4-5,7,9-10,13H2,1H3,(H,24,26)/t19-/m0/s1.
What are the key properties of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide has a molecular weight of 455.41 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is sourced from PubChem (CID 28569839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).