4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

C22H26N2O5S — CID 30390580

IUPAC4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCS(=O)(=O)N(CCCC(=O)N[C@@H]1CCCc2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N2O5S/c1-30(26,27)24(17-11-12-20-21(14-17)29-15-28-20)13-5-10-22(25)23-19-9-4-7-16-6-2-3-8-18(16)19/h2-3,6,8,11-12,14,19H,4-5,7,9-10,13,15H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyHKJGOLPIDORZNX-LJQANCHMSA-N
MW430.53 g/mol
LogP3.16
Rot. Bonds7

About 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 30390580) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
PubChem CID30390580
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCS(=O)(=O)N(CCCC(=O)N[C@@H]1CCCc2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N2O5S/c1-30(26,27)24(17-11-12-20-21(14-17)29-15-28-20)13-5-10-22(25)23-19-9-4-7-16-6-2-3-8-18(16)19/h2-3,6,8,11-12,14,19H,4-5,7,9-10,13,15H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyHKJGOLPIDORZNX-LJQANCHMSA-N
XLogP3.16
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
CID 133145374
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-cyclopropylbutanamide
CID 53282255
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 28569839
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92684650
4-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 125063902
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92676137
2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 28984802
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30221208
2-(4-iodo-N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30230341
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
CID 133265367
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide
CID 53282296
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 100577711

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 30390580) is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.
What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is CS(=O)(=O)N(CCCC(=O)N[C@@H]1CCCc2ccccc21)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The InChIKey is HKJGOLPIDORZNX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-30(26,27)24(17-11-12-20-21(14-17)29-15-28-20)13-5-10-22(25)23-19-9-4-7-16-6-2-3-8-18(16)19/h2-3,6,8,11-12,14,19H,4-5,7,9-10,13,15H2,1H3,(H,23,25)/t19-/m1/s1.
What are the key properties of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide has a molecular weight of 430.53 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is sourced from PubChem (CID 30390580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).