[4-[2,4-dichloro-5-[2-(2-methoxyphenyl)-5-methylpiperidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone

C29H31Cl2N3O6S — CID 166354115

IUPAC[4-[2,4-dichloro-5-[2-(2-methoxyphenyl)-5-methylpiperidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
SMILESCOc1ccccc1C1CCC(C)CN1C(=O)c1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(Cl)cc1Cl
InChIInChI=1S/C29H31Cl2N3O6S/c1-19-9-10-24(20-6-3-4-7-25(20)39-2)34(18-19)28(35)21-16-27(23(31)17-22(21)30)41(37,38)33-13-11-32(12-14-33)29(36)26-8-5-15-40-26/h3-8,15-17,19,24H,9-14,18H2,1-2H3
InChIKeyODMMDNVVTDPFTH-UHFFFAOYSA-N
MW620.56 g/mol
LogP5.36
Rot. Bonds6

About [4-[2,4-dichloro-5-[2-(2-methoxyphenyl)-5-methylpiperidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone

[4-[2,4-dichloro-5-[2-(2-methoxyphenyl)-5-methylpiperidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 166354115) has the molecular formula C29H31Cl2N3O6S and a molecular weight of 620.56 g/mol. Its IUPAC name is [4-[2,4-dichloro-5-[2-(2-methoxyphenyl)-5-methylpiperidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[2,4-dichloro-5-[2-(2-methoxyphenyl)-5-methylpiperidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
PubChem CID166354115
Molecular FormulaC29H31Cl2N3O6S
Molecular Weight620.56 g/mol
Exact Mass619.13
IUPAC Name[4-[2,4-dichloro-5-[2-(2-methoxyphenyl)-5-methylpiperidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
SMILESCOc1ccccc1C1CCC(C)CN1C(=O)c1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(Cl)cc1Cl
InChIInChI=1S/C29H31Cl2N3O6S/c1-19-9-10-24(20-6-3-4-7-25(20)39-2)34(18-19)28(35)21-16-27(23(31)17-22(21)30)41(37,38)33-13-11-32(12-14-33)29(36)26-8-5-15-40-26/h3-8,15-17,19,24H,9-14,18H2,1-2H3
InChIKeyODMMDNVVTDPFTH-UHFFFAOYSA-N
XLogP5.36
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S,5R)-2-(2-methoxyphenyl)-5-methylpiperidin-1-yl]-N-methyl-2-oxoethanesulfonamide
CID 129487234
4-[(2R,5S)-2-(2-methoxyphenyl)-5-methylpiperidine-1-carbonyl]-1H-pyridin-2-one
CID 129487230
[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
CID 17426410
[4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
CID 119673070
[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
CID 3264511
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 16564174
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 110807734
[4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
CID 119041461
(3,5-dimethylpiperidin-1-yl)-(furan-2-yl)methanone
CID 3554553
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(furan-2-yl)methanone
CID 669413
(2R)-2-(2-chlorophenoxy)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 38909009
1-(furan-2-carbonyl)-4-(2-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42829633

Frequently Asked Questions

What is the IUPAC name of [4-[2,4-dichloro-5-[2-(2-methoxyphenyl)-5-methylpiperidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[2,4-dichloro-5-[2-(2-methoxyphenyl)-5-methylpiperidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone (CID 166354115) is [4-[2,4-dichloro-5-[2-(2-methoxyphenyl)-5-methylpiperidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[2,4-dichloro-5-[2-(2-methoxyphenyl)-5-methylpiperidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[2,4-dichloro-5-[2-(2-methoxyphenyl)-5-methylpiperidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone is COc1ccccc1C1CCC(C)CN1C(=O)c1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(Cl)cc1Cl.
What is the InChIKey of [4-[2,4-dichloro-5-[2-(2-methoxyphenyl)-5-methylpiperidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is ODMMDNVVTDPFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O6S/c1-19-9-10-24(20-6-3-4-7-25(20)39-2)34(18-19)28(35)21-16-27(23(31)17-22(21)30)41(37,38)33-13-11-32(12-14-33)29(36)26-8-5-15-40-26/h3-8,15-17,19,24H,9-14,18H2,1-2H3.
What are the key properties of [4-[2,4-dichloro-5-[2-(2-methoxyphenyl)-5-methylpiperidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone?
[4-[2,4-dichloro-5-[2-(2-methoxyphenyl)-5-methylpiperidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 620.56 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,4-dichloro-5-[2-(2-methoxyphenyl)-5-methylpiperidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 166354115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).