3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]propan-1-one

C34H48ClN3O3S — CID 46188937

IUPAC3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]propan-1-one
SMILESCc1cc(S(=O)(=O)N2CCCCC2CCC(=O)N2CCC3(CC2)CCC(c2ccccc2)(N(C)C)CC3)c(C)cc1Cl
InChIInChI=1S/C34H48ClN3O3S/c1-26-25-31(27(2)24-30(26)35)42(40,41)38-21-9-8-12-29(38)13-14-32(39)37-22-19-33(20-23-37)15-17-34(18-16-33,36(3)4)28-10-6-5-7-11-28/h5-7,10-11,24-25,29H,8-9,12-23H2,1-4H3
InChIKeyNLDIRRDPWVQUGX-UHFFFAOYSA-N
MW614.30 g/mol
LogP6.92
Rot. Bonds7

About 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]propan-1-one

3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]propan-1-one (PubChem CID 46188937) has the molecular formula C34H48ClN3O3S and a molecular weight of 614.30 g/mol. Its IUPAC name is 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]propan-1-one.

Molecular Properties

Compound Name3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]propan-1-one
PubChem CID46188937
Molecular FormulaC34H48ClN3O3S
Molecular Weight614.30 g/mol
Exact Mass613.31
IUPAC Name3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]propan-1-one
SMILESCc1cc(S(=O)(=O)N2CCCCC2CCC(=O)N2CCC3(CC2)CCC(c2ccccc2)(N(C)C)CC3)c(C)cc1Cl
InChIInChI=1S/C34H48ClN3O3S/c1-26-25-31(27(2)24-30(26)35)42(40,41)38-21-9-8-12-29(38)13-14-32(39)37-22-19-33(20-23-37)15-17-34(18-16-33,36(3)4)28-10-6-5-7-11-28/h5-7,10-11,24-25,29H,8-9,12-23H2,1-4H3
InChIKeyNLDIRRDPWVQUGX-UHFFFAOYSA-N
XLogP6.92
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.30
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid
CID 57436799
4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol
CID 143858277
1-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-4-methoxy-4-methylpentan-1-one
CID 118662468
benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 4984288
2-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]ethanol
CID 60956507
1-[9-(dimethylamino)-9-(3-fluorophenyl)-3-azaspiro[5.5]undecan-3-yl]-2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone;1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one;(3R)-3-[2-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]-4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one;1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone
CID 158915832
2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid
CID 61009148
2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid
CID 143657937
methyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
CID 2428916
N'-(2-chlorophenyl)-N-[2-[(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41196854
2-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]ethanol
CID 60958145
3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid
CID 174627271

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]propan-1-one?
The IUPAC name of 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]propan-1-one (CID 46188937) is 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]propan-1-one.
What is the SMILES notation for 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]propan-1-one?
The canonical SMILES for 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]propan-1-one is Cc1cc(S(=O)(=O)N2CCCCC2CCC(=O)N2CCC3(CC2)CCC(c2ccccc2)(N(C)C)CC3)c(C)cc1Cl.
What is the InChIKey of 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]propan-1-one?
The InChIKey is NLDIRRDPWVQUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48ClN3O3S/c1-26-25-31(27(2)24-30(26)35)42(40,41)38-21-9-8-12-29(38)13-14-32(39)37-22-19-33(20-23-37)15-17-34(18-16-33,36(3)4)28-10-6-5-7-11-28/h5-7,10-11,24-25,29H,8-9,12-23H2,1-4H3.
What are the key properties of 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]propan-1-one?
3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]propan-1-one has a molecular weight of 614.30 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]propan-1-one is sourced from PubChem (CID 46188937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).