(4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide

C23H35ClN2O5S — CID 167323229

IUPAC(4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide
SMILESCOc1ccc(Cl)cc1[C@H](CC(C)(C)S(N)=O)C1CCN(C(=O)[C@H]2COC(C)(C)O2)CC1
InChIInChI=1S/C23H35ClN2O5S/c1-22(2,32(25)28)13-18(17-12-16(24)6-7-19(17)29-5)15-8-10-26(11-9-15)21(27)20-14-30-23(3,4)31-20/h6-7,12,15,18,20H,8-11,13-14,25H2,1-5H3/t18-,20-,32?/m1/s1
InChIKeyNCSOUOKUJULQQH-WPNLOYICSA-N
MW487.06 g/mol
LogP3.61
Rot. Bonds7

About (4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide

(4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide (PubChem CID 167323229) has the molecular formula C23H35ClN2O5S and a molecular weight of 487.06 g/mol. Its IUPAC name is (4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide.

Molecular Properties

Compound Name(4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide
PubChem CID167323229
Molecular FormulaC23H35ClN2O5S
Molecular Weight487.06 g/mol
Exact Mass486.20
IUPAC Name(4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide
SMILESCOc1ccc(Cl)cc1[C@H](CC(C)(C)S(N)=O)C1CCN(C(=O)[C@H]2COC(C)(C)O2)CC1
InChIInChI=1S/C23H35ClN2O5S/c1-22(2,32(25)28)13-18(17-12-16(24)6-7-19(17)29-5)15-8-10-26(11-9-15)21(27)20-14-30-23(3,4)31-20/h6-7,12,15,18,20H,8-11,13-14,25H2,1-5H3/t18-,20-,32?/m1/s1
InChIKeyNCSOUOKUJULQQH-WPNLOYICSA-N
XLogP3.61
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.06
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide with MolForge

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Related Compounds

(4R)-4-(5-chloro-4-cyano-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide
CID 167323532
(4R)-4-(4,5-dichloro-2-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide
CID 167323295
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone
CID 154945383
5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 24900197
tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]carbamate
CID 58959909
(1S,2R)-2-amino-2-(5-chloro-2-methoxyphenyl)-1-cyclopropylethanol
CID 171265620
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride
CID 120813930
(1S)-1-(5-chloro-2-methoxyphenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234667
2-[4-[2-amino-1-(5-chloro-2-ethoxyphenyl)ethyl]piperidin-1-yl]ethanol
CID 83974682
4-amino-3-(5-chloro-2-methoxyphenyl)-1-cyclopropylbutan-2-ol
CID 65189958
3-amino-2-(5-chloro-2-methoxyphenyl)-1-(oxan-4-yl)propan-1-ol
CID 65189959
1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3964114

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide?
The IUPAC name of (4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide (CID 167323229) is (4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide.
What is the SMILES notation for (4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide?
The canonical SMILES for (4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide is COc1ccc(Cl)cc1[C@H](CC(C)(C)S(N)=O)C1CCN(C(=O)[C@H]2COC(C)(C)O2)CC1.
What is the InChIKey of (4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide?
The InChIKey is NCSOUOKUJULQQH-WPNLOYICSA-N. The full InChI is InChI=1S/C23H35ClN2O5S/c1-22(2,32(25)28)13-18(17-12-16(24)6-7-19(17)29-5)15-8-10-26(11-9-15)21(27)20-14-30-23(3,4)31-20/h6-7,12,15,18,20H,8-11,13-14,25H2,1-5H3/t18-,20-,32?/m1/s1.
What are the key properties of (4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide?
(4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide has a molecular weight of 487.06 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide is sourced from PubChem (CID 167323229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).