methyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate

C56H72N4O8S2 — CID 158457902

IUPACmethyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)Nc2cccc(S(C)(=O)=O)c2)C2CCC3(CCCCC3)CC2)cc1.COC(=O)c1ccc(CN(C(=O)Nc2cccc(SC)c2)C2CCC3(CCCCC3)CC2)cc1
InChIInChI=1S/C28H36N2O5S.C28H36N2O3S/c1-35-26(31)22-11-9-21(10-12-22)20-30(24-13-17-28(18-14-24)15-4-3-5-16-28)27(32)29-23-7-6-8-25(19-23)36(2,33)34;1-33-26(31)22-11-9-21(10-12-22)20-30(27(32)29-23-7-6-8-25(19-23)34-2)24-13-17-28(18-14-24)15-4-3-5-16-28/h6-12,19,24H,3-5,13-18,20H2,1-2H3,(H,29,32);6-12,19,24H,3-5,13-18,20H2,1-2H3,(H,29,32)
InChIKeyHEUKQLMRIQWMPY-UHFFFAOYSA-N
MW993.35 g/mol
LogP12.93
Rot. Bonds12

About methyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate

methyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate (PubChem CID 158457902) has the molecular formula C56H72N4O8S2 and a molecular weight of 993.35 g/mol. Its IUPAC name is methyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate
PubChem CID158457902
Molecular FormulaC56H72N4O8S2
Molecular Weight993.35 g/mol
Exact Mass992.48
IUPAC Namemethyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)Nc2cccc(S(C)(=O)=O)c2)C2CCC3(CCCCC3)CC2)cc1.COC(=O)c1ccc(CN(C(=O)Nc2cccc(SC)c2)C2CCC3(CCCCC3)CC2)cc1
InChIInChI=1S/C28H36N2O5S.C28H36N2O3S/c1-35-26(31)22-11-9-21(10-12-22)20-30(24-13-17-28(18-14-24)15-4-3-5-16-28)27(32)29-23-7-6-8-25(19-23)36(2,33)34;1-33-26(31)22-11-9-21(10-12-22)20-30(27(32)29-23-7-6-8-25(19-23)34-2)24-13-17-28(18-14-24)15-4-3-5-16-28/h6-12,19,24H,3-5,13-18,20H2,1-2H3,(H,29,32);6-12,19,24H,3-5,13-18,20H2,1-2H3,(H,29,32)
InChIKeyHEUKQLMRIQWMPY-UHFFFAOYSA-N
XLogP12.93
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.35
LogP ≤ 512.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate with MolForge

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Related Compounds

3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 10231994
1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride
CID 67038454
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2685582
2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]carbamoyl]amino]phenyl]-N-methylacetamide
CID 119075110
N-(3-methylsulfonylphenyl)spiro[4.5]decan-8-amine
CID 114817465
N-(3-methylsulfanylphenyl)-4-(methylsulfonylmethyl)benzamide
CID 8761868
1-[1-(methoxymethyl)cyclopentyl]-3-(3-methylsulfanylphenyl)urea
CID 72860999
methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate
CID 24732237
methyl 4-[(N-cyclohexylanilino)methyl]benzoate
CID 174449163
(2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10144347
methyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate
CID 24732230
1-(3-methoxypropyl)-3-(3-methylsulfonylphenyl)urea
CID 47201415

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate (CID 158457902) is methyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)Nc2cccc(S(C)(=O)=O)c2)C2CCC3(CCCCC3)CC2)cc1.COC(=O)c1ccc(CN(C(=O)Nc2cccc(SC)c2)C2CCC3(CCCCC3)CC2)cc1.
What is the InChIKey of methyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate?
The InChIKey is HEUKQLMRIQWMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5S.C28H36N2O3S/c1-35-26(31)22-11-9-21(10-12-22)20-30(24-13-17-28(18-14-24)15-4-3-5-16-28)27(32)29-23-7-6-8-25(19-23)36(2,33)34;1-33-26(31)22-11-9-21(10-12-22)20-30(27(32)29-23-7-6-8-25(19-23)34-2)24-13-17-28(18-14-24)15-4-3-5-16-28/h6-12,19,24H,3-5,13-18,20H2,1-2H3,(H,29,32);6-12,19,24H,3-5,13-18,20H2,1-2H3,(H,29,32).
What are the key properties of methyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate?
methyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate has a molecular weight of 993.35 g/mol, XLogP of 12.93, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate is sourced from PubChem (CID 158457902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).