4-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]butanamide

C26H34N2O5S — CID 125052903

IUPAC4-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]butanamide
SMILESCOc1cccc(N(CCCC(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)S(C)(=O)=O)c1
InChIInChI=1S/C26H34N2O5S/c1-32-21-11-8-10-20(18-21)28(34(2,30)31)17-9-14-25(29)27-23-19-26(15-6-3-7-16-26)33-24-13-5-4-12-22(23)24/h4-5,8,10-13,18,23H,3,6-7,9,14-17,19H2,1-2H3,(H,27,29)/t23-/m0/s1
InChIKeyJPLRNSXLPUXYFA-QHCPKHFHSA-N
MW486.63 g/mol
LogP4.58
Rot. Bonds8

About 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]butanamide

4-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]butanamide (PubChem CID 125052903) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]butanamide.

Molecular Properties

Compound Name4-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]butanamide
PubChem CID125052903
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC Name4-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]butanamide
SMILESCOc1cccc(N(CCCC(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)S(C)(=O)=O)c1
InChIInChI=1S/C26H34N2O5S/c1-32-21-11-8-10-20(18-21)28(34(2,30)31)17-9-14-25(29)27-23-19-26(15-6-3-7-16-26)33-24-13-5-4-12-22(23)24/h4-5,8,10-13,18,23H,3,6-7,9,14-17,19H2,1-2H3,(H,27,29)/t23-/m0/s1
InChIKeyJPLRNSXLPUXYFA-QHCPKHFHSA-N
XLogP4.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 54.58
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
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133161092
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide
CID 100735613
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide
CID 133224712
4-(3-methoxy-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288264
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 100768986
3-amino-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylpropanamide;hydrochloride
CID 119341948
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125060067
4-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 125063902
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132625859
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 133212891
2-hydroxy-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylacetamide
CID 86285388

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]butanamide?
The IUPAC name of 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]butanamide (CID 125052903) is 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]butanamide.
What is the SMILES notation for 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]butanamide?
The canonical SMILES for 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]butanamide is COc1cccc(N(CCCC(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)S(C)(=O)=O)c1.
What is the InChIKey of 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]butanamide?
The InChIKey is JPLRNSXLPUXYFA-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-32-21-11-8-10-20(18-21)28(34(2,30)31)17-9-14-25(29)27-23-19-26(15-6-3-7-16-26)33-24-13-5-4-12-22(23)24/h4-5,8,10-13,18,23H,3,6-7,9,14-17,19H2,1-2H3,(H,27,29)/t23-/m0/s1.
What are the key properties of 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]butanamide?
4-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]butanamide has a molecular weight of 486.63 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]butanamide is sourced from PubChem (CID 125052903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).