3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane

C24H29Cl2NO3S — CID 160980254

IUPAC3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane
SMILESC[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2ccc(C(=O)O)cc2C2CC2)CC1.S
InChIInChI=1S/C24H27Cl2NO3.H2S/c1-15(19-10-20(25)13-21(26)11-19)27-8-6-16(7-9-27)14-30-23-5-4-18(24(28)29)12-22(23)17-2-3-17;/h4-5,10-13,15-17H,2-3,6-9,14H2,1H3,(H,28,29);1H2/t15-;/m0./s1
InChIKeySZKMPCAOSQOBQC-RSAXXLAASA-N
MW482.47 g/mol
LogP6.53
Rot. Bonds7

About 3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane

3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane (PubChem CID 160980254) has the molecular formula C24H29Cl2NO3S and a molecular weight of 482.47 g/mol. Its IUPAC name is 3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane.

Molecular Properties

Compound Name3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane
PubChem CID160980254
Molecular FormulaC24H29Cl2NO3S
Molecular Weight482.47 g/mol
Exact Mass481.12
IUPAC Name3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane
SMILESC[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2ccc(C(=O)O)cc2C2CC2)CC1.S
InChIInChI=1S/C24H27Cl2NO3.H2S/c1-15(19-10-20(25)13-21(26)11-19)27-8-6-16(7-9-27)14-30-23-5-4-18(24(28)29)12-22(23)17-2-3-17;/h4-5,10-13,15-17H,2-3,6-9,14H2,1H3,(H,28,29);1H2/t15-;/m0./s1
InChIKeySZKMPCAOSQOBQC-RSAXXLAASA-N
XLogP6.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.47
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane?
The IUPAC name of 3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane (CID 160980254) is 3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane.
What is the SMILES notation for 3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane?
The canonical SMILES for 3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane is C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2ccc(C(=O)O)cc2C2CC2)CC1.S.
What is the InChIKey of 3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane?
The InChIKey is SZKMPCAOSQOBQC-RSAXXLAASA-N. The full InChI is InChI=1S/C24H27Cl2NO3.H2S/c1-15(19-10-20(25)13-21(26)11-19)27-8-6-16(7-9-27)14-30-23-5-4-18(24(28)29)12-22(23)17-2-3-17;/h4-5,10-13,15-17H,2-3,6-9,14H2,1H3,(H,28,29);1H2/t15-;/m0./s1.
What are the key properties of 3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane?
3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane has a molecular weight of 482.47 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane is sourced from PubChem (CID 160980254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).