4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzamide

C31H36N2O4S — CID 125057985

IUPAC4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzamide
SMILESCc1cccc(C)c1N(Cc1ccc(C(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)cc1)S(C)(=O)=O
InChIInChI=1S/C31H36N2O4S/c1-22-10-9-11-23(2)29(22)33(38(3,35)36)21-24-14-16-25(17-15-24)30(34)32-27-20-31(18-7-4-8-19-31)37-28-13-6-5-12-26(27)28/h5-6,9-17,27H,4,7-8,18-21H2,1-3H3,(H,32,34)/t27-/m0/s1
InChIKeyNCRMHCRUPRLWCX-MHZLTWQESA-N
MW532.71 g/mol
LogP6.23
Rot. Bonds6

About 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzamide

4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzamide (PubChem CID 125057985) has the molecular formula C31H36N2O4S and a molecular weight of 532.71 g/mol. Its IUPAC name is 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzamide.

Molecular Properties

Compound Name4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzamide
PubChem CID125057985
Molecular FormulaC31H36N2O4S
Molecular Weight532.71 g/mol
Exact Mass532.24
IUPAC Name4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzamide
SMILESCc1cccc(C)c1N(Cc1ccc(C(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)cc1)S(C)(=O)=O
InChIInChI=1S/C31H36N2O4S/c1-22-10-9-11-23(2)29(22)33(38(3,35)36)21-24-14-16-25(17-15-24)30(34)32-27-20-31(18-7-4-8-19-31)37-28-13-6-5-12-26(27)28/h5-6,9-17,27H,4,7-8,18-21H2,1-3H3,(H,32,34)/t27-/m0/s1
InChIKeyNCRMHCRUPRLWCX-MHZLTWQESA-N
XLogP6.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]acetamide
CID 125064612
3-amino-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylbenzamide;hydrochloride
CID 119815673
2-(4-ethylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylacetamide
CID 133224868
N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]methanesulfonamide
CID 95706500
N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylmethanesulfonamide
CID 56922318
2-hydroxy-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
CID 99974584
2-hydroxy-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylacetamide
CID 86285388
N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]pyridine-3-carboxamide
CID 100628157
2-amino-4-methylsulfonyl-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylbutanamide
CID 119957742
2-amino-4-methyl-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]pyrimidine-5-carboxamide
CID 99934057
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]acetamide
CID 125060093
N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylmethanesulfonamide
CID 71920585

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzamide?
The IUPAC name of 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzamide (CID 125057985) is 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzamide.
What is the SMILES notation for 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzamide?
The canonical SMILES for 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzamide is Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)cc1)S(C)(=O)=O.
What is the InChIKey of 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzamide?
The InChIKey is NCRMHCRUPRLWCX-MHZLTWQESA-N. The full InChI is InChI=1S/C31H36N2O4S/c1-22-10-9-11-23(2)29(22)33(38(3,35)36)21-24-14-16-25(17-15-24)30(34)32-27-20-31(18-7-4-8-19-31)37-28-13-6-5-12-26(27)28/h5-6,9-17,27H,4,7-8,18-21H2,1-3H3,(H,32,34)/t27-/m0/s1.
What are the key properties of 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzamide?
4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzamide has a molecular weight of 532.71 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzamide is sourced from PubChem (CID 125057985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).