1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[3-methoxy-4-[2-(thiolan-2-yl)ethoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide

C30H40N2O5S2 — CID 170691277

IUPAC1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[3-methoxy-4-[2-(thiolan-2-yl)ethoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide
SMILESCOc1cc(CN(Cc2ccccn2)S(=O)(=O)CC23CCC(CC2=O)C3(C)C)ccc1OCCC1CCCS1
InChIInChI=1S/C30H40N2O5S2/c1-29(2)23-11-13-30(29,28(33)18-23)21-39(34,35)32(20-24-7-4-5-14-31-24)19-22-9-10-26(27(17-22)36-3)37-15-12-25-8-6-16-38-25/h4-5,7,9-10,14,17,23,25H,6,8,11-13,15-16,18-21H2,1-3H3
InChIKeyOICMQTCCJIVEDB-UHFFFAOYSA-N
MW572.79 g/mol
LogP5.48
Rot. Bonds12

About 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[3-methoxy-4-[2-(thiolan-2-yl)ethoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[3-methoxy-4-[2-(thiolan-2-yl)ethoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide (PubChem CID 170691277) has the molecular formula C30H40N2O5S2 and a molecular weight of 572.79 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[3-methoxy-4-[2-(thiolan-2-yl)ethoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[3-methoxy-4-[2-(thiolan-2-yl)ethoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide
PubChem CID170691277
Molecular FormulaC30H40N2O5S2
Molecular Weight572.79 g/mol
Exact Mass572.24
IUPAC Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[3-methoxy-4-[2-(thiolan-2-yl)ethoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide
SMILESCOc1cc(CN(Cc2ccccn2)S(=O)(=O)CC23CCC(CC2=O)C3(C)C)ccc1OCCC1CCCS1
InChIInChI=1S/C30H40N2O5S2/c1-29(2)23-11-13-30(29,28(33)18-23)21-39(34,35)32(20-24-7-4-5-14-31-24)19-22-9-10-26(27(17-22)36-3)37-15-12-25-8-6-16-38-25/h4-5,7,9-10,14,17,23,25H,6,8,11-13,15-16,18-21H2,1-3H3
InChIKeyOICMQTCCJIVEDB-UHFFFAOYSA-N
XLogP5.48
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[3-methoxy-4-[2-(thiolan-2-yl)ethoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide with MolForge

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Related Compounds

N-[(4-cycloheptyloxy-3-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide
CID 26282283
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 98862652
N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 174305040
2-fluoro-N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 42406466
2,6-difluoro-N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 45173406
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide
CID 6546468
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide
CID 72717976
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-dipropylmethanesulfonamide
CID 4628525
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-N-[(5-methylfuran-2-yl)methyl]methanesulfonamide
CID 4010573
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide
CID 72717888
[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 20747894
CID 175872146
CID 175872146

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[3-methoxy-4-[2-(thiolan-2-yl)ethoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide?
The IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[3-methoxy-4-[2-(thiolan-2-yl)ethoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide (CID 170691277) is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[3-methoxy-4-[2-(thiolan-2-yl)ethoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[3-methoxy-4-[2-(thiolan-2-yl)ethoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[3-methoxy-4-[2-(thiolan-2-yl)ethoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide is COc1cc(CN(Cc2ccccn2)S(=O)(=O)CC23CCC(CC2=O)C3(C)C)ccc1OCCC1CCCS1.
What is the InChIKey of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[3-methoxy-4-[2-(thiolan-2-yl)ethoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide?
The InChIKey is OICMQTCCJIVEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O5S2/c1-29(2)23-11-13-30(29,28(33)18-23)21-39(34,35)32(20-24-7-4-5-14-31-24)19-22-9-10-26(27(17-22)36-3)37-15-12-25-8-6-16-38-25/h4-5,7,9-10,14,17,23,25H,6,8,11-13,15-16,18-21H2,1-3H3.
What are the key properties of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[3-methoxy-4-[2-(thiolan-2-yl)ethoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide?
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[3-methoxy-4-[2-(thiolan-2-yl)ethoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide has a molecular weight of 572.79 g/mol, XLogP of 5.48, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[3-methoxy-4-[2-(thiolan-2-yl)ethoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide is sourced from PubChem (CID 170691277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).