4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide

C25H34N2O5S — CID 100735613

IUPAC4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide
SMILESCOc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C25H34N2O5S/c1-17-12-18(2)14-19(13-17)27(33(6,29)30)11-7-8-24(28)26-22-16-25(3,4)32-23-15-20(31-5)9-10-21(22)23/h9-10,12-15,22H,7-8,11,16H2,1-6H3,(H,26,28)/t22-/m0/s1
InChIKeyPPZAVYVRXYBWSG-QFIPXVFZSA-N
MW474.62 g/mol
LogP4.28
Rot. Bonds8

About 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide (PubChem CID 100735613) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide
PubChem CID100735613
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide
SMILESCOc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C25H34N2O5S/c1-17-12-18(2)14-19(13-17)27(33(6,29)30)11-7-8-24(28)26-22-16-25(3,4)32-23-15-20(31-5)9-10-21(22)23/h9-10,12-15,22H,7-8,11,16H2,1-6H3,(H,26,28)/t22-/m0/s1
InChIKeyPPZAVYVRXYBWSG-QFIPXVFZSA-N
XLogP4.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(N-methylsulfonylanilino)butanamide
CID 132673857
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
CID 133265367
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(4-methoxyphenoxy)butanamide
CID 132661086
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895703
2-(4-tert-butyl-N-methylsulfonylanilino)-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43899296
2-(4-ethoxy-N-methylsulfonylanilino)-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895641
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43897063
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43899188
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 43901579
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
CID 118788171
3-(2,6-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide
CID 100603694
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2-methyl-6-oxo-1-pyridinyl)propanamide
CID 118780187

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide?
The IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide (CID 100735613) is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide?
The canonical SMILES for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide is COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide?
The InChIKey is PPZAVYVRXYBWSG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-17-12-18(2)14-19(13-17)27(33(6,29)30)11-7-8-24(28)26-22-16-25(3,4)32-23-15-20(31-5)9-10-21(22)23/h9-10,12-15,22H,7-8,11,16H2,1-6H3,(H,26,28)/t22-/m0/s1.
What are the key properties of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide?
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide has a molecular weight of 474.62 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide is sourced from PubChem (CID 100735613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).