N-(1,2-dihydroacenaphthylen-5-yl)-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide

C29H28N2O4S — CID 100503541

IUPACN-(1,2-dihydroacenaphthylen-5-yl)-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccccc1Oc1ccccc1
InChIInChI=1S/C29H28N2O4S/c1-36(33,34)31(26-13-5-6-14-27(26)35-23-10-3-2-4-11-23)20-8-15-28(32)30-25-19-18-22-17-16-21-9-7-12-24(25)29(21)22/h2-7,9-14,18-19H,8,15-17,20H2,1H3,(H,30,32)
InChIKeySZWHGIWGEHSIEE-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.92
Rot. Bonds9

About N-(1,2-dihydroacenaphthylen-5-yl)-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide

N-(1,2-dihydroacenaphthylen-5-yl)-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide (PubChem CID 100503541) has the molecular formula C29H28N2O4S and a molecular weight of 500.62 g/mol. Its IUPAC name is N-(1,2-dihydroacenaphthylen-5-yl)-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide.

Molecular Properties

Compound NameN-(1,2-dihydroacenaphthylen-5-yl)-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide
PubChem CID100503541
Molecular FormulaC29H28N2O4S
Molecular Weight500.62 g/mol
Exact Mass500.18
IUPAC NameN-(1,2-dihydroacenaphthylen-5-yl)-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccccc1Oc1ccccc1
InChIInChI=1S/C29H28N2O4S/c1-36(33,34)31(26-13-5-6-14-27(26)35-23-10-3-2-4-11-23)20-8-15-28(32)30-25-19-18-22-17-16-21-9-7-12-24(25)29(21)22/h2-7,9-14,18-19H,8,15-17,20H2,1H3,(H,30,32)
InChIKeySZWHGIWGEHSIEE-UHFFFAOYSA-N
XLogP5.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dichloro-N-methylsulfonylanilino)-N-(1,2-dihydroacenaphthylen-5-yl)butanamide
CID 100500998
4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-(1,2-dihydroacenaphthylen-5-yl)butanamide
CID 100505035
4-(2-methoxy-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 53288329
4-(N-methylsulfonyl-2-phenoxyanilino)-N-(2-phenylpropyl)butanamide
CID 133202056
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-phenoxyphenyl)butanamide
CID 100582106
N-[2-(4-chlorophenyl)ethyl]-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide
CID 100503199
N-(2-methoxyphenyl)-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 53288629
7-amino-N-(1,2-dihydroacenaphthylen-5-yl)heptanamide
CID 119697802
4-(2-ethoxy-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 53286830
N-(1,2-dihydroacenaphthylen-5-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7544372
N-(2,4-dimethylphenyl)-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide
CID 30258183
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-yloxyphenyl)butanamide
CID 53286884

Frequently Asked Questions

What is the IUPAC name of N-(1,2-dihydroacenaphthylen-5-yl)-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide?
The IUPAC name of N-(1,2-dihydroacenaphthylen-5-yl)-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide (CID 100503541) is N-(1,2-dihydroacenaphthylen-5-yl)-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide.
What is the SMILES notation for N-(1,2-dihydroacenaphthylen-5-yl)-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide?
The canonical SMILES for N-(1,2-dihydroacenaphthylen-5-yl)-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide is CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccccc1Oc1ccccc1.
What is the InChIKey of N-(1,2-dihydroacenaphthylen-5-yl)-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide?
The InChIKey is SZWHGIWGEHSIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4S/c1-36(33,34)31(26-13-5-6-14-27(26)35-23-10-3-2-4-11-23)20-8-15-28(32)30-25-19-18-22-17-16-21-9-7-12-24(25)29(21)22/h2-7,9-14,18-19H,8,15-17,20H2,1H3,(H,30,32).
What are the key properties of N-(1,2-dihydroacenaphthylen-5-yl)-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide?
N-(1,2-dihydroacenaphthylen-5-yl)-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide has a molecular weight of 500.62 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydroacenaphthylen-5-yl)-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide is sourced from PubChem (CID 100503541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).