2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide

C28H35ClN2O4S — CID 59684609

IUPAC2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide
SMILESCc1ccc(S(=O)(=O)NC23CC4C[C@H](C2)C(NC(=O)C(C)(C)Oc2ccc(Cl)cc2C)[C@@H](C4)C3)cc1
InChIInChI=1S/C28H35ClN2O4S/c1-17-5-8-23(9-6-17)36(33,34)31-28-14-19-12-20(15-28)25(21(13-19)16-28)30-26(32)27(3,4)35-24-10-7-22(29)11-18(24)2/h5-11,19-21,25,31H,12-16H2,1-4H3,(H,30,32)/t19?,20-,21+,25?,28?
InChIKeyRDVKQOLUIRXJDI-TXYCKTAXSA-N
MW531.12 g/mol
LogP5.16
Rot. Bonds7

About 2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide

2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide (PubChem CID 59684609) has the molecular formula C28H35ClN2O4S and a molecular weight of 531.12 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide
PubChem CID59684609
Molecular FormulaC28H35ClN2O4S
Molecular Weight531.12 g/mol
Exact Mass530.20
IUPAC Name2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide
SMILESCc1ccc(S(=O)(=O)NC23CC4C[C@H](C2)C(NC(=O)C(C)(C)Oc2ccc(Cl)cc2C)[C@@H](C4)C3)cc1
InChIInChI=1S/C28H35ClN2O4S/c1-17-5-8-23(9-6-17)36(33,34)31-28-14-19-12-20(15-28)25(21(13-19)16-28)30-26(32)27(3,4)35-24-10-7-22(29)11-18(24)2/h5-11,19-21,25,31H,12-16H2,1-4H3,(H,30,32)/t19?,20-,21+,25?,28?
InChIKeyRDVKQOLUIRXJDI-TXYCKTAXSA-N
XLogP5.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.12
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide with MolForge

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Related Compounds

[(3S,5R)-4-[[2-(4-chloro-2-methylphenoxy)-2-methylpropanoyl]amino]-1-adamantyl] hydrogen carbonate
CID 69033393
2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 59684667
N-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide
CID 140839082
N-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide
CID 59684601
4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 11545617
2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
CID 11682398
N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 11540130
2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide
CID 87391765
N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 11596574
N-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide
CID 59684632
N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide
CID 59684649
3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid
CID 66886917

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide (CID 59684609) is 2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide is Cc1ccc(S(=O)(=O)NC23CC4C[C@H](C2)C(NC(=O)C(C)(C)Oc2ccc(Cl)cc2C)[C@@H](C4)C3)cc1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide?
The InChIKey is RDVKQOLUIRXJDI-TXYCKTAXSA-N. The full InChI is InChI=1S/C28H35ClN2O4S/c1-17-5-8-23(9-6-17)36(33,34)31-28-14-19-12-20(15-28)25(21(13-19)16-28)30-26(32)27(3,4)35-24-10-7-22(29)11-18(24)2/h5-11,19-21,25,31H,12-16H2,1-4H3,(H,30,32)/t19?,20-,21+,25?,28?.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide?
2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide has a molecular weight of 531.12 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide is sourced from PubChem (CID 59684609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).