(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

C24H34ClN3O5S — CID 167323532

IUPAC(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
SMILESCOc1cc(C#N)c(Cl)cc1[C@H](CC(C)(C)S(N)=O)C1CCN(C(=O)[C@H]2COC(C)(C)O2)CC1
InChIInChI=1S/C24H34ClN3O5S/c1-23(2,34(27)30)12-18(17-11-19(25)16(13-26)10-20(17)31-5)15-6-8-28(9-7-15)22(29)21-14-32-24(3,4)33-21/h10-11,15,18,21H,6-9,12,14,27H2,1-5H3/t18-,21-,34?/m1/s1
InChIKeyQOYNWLJJVSSRFL-YYDGFBEESA-N
MW512.07 g/mol
LogP3.49
Rot. Bonds7

About (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

(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 (PubChem CID 167323532) has the molecular formula C24H34ClN3O5S and a molecular weight of 512.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167323532
Molecular FormulaC24H34ClN3O5S
Molecular Weight512.07 g/mol
Exact Mass511.19
IUPAC Name(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
SMILESCOc1cc(C#N)c(Cl)cc1[C@H](CC(C)(C)S(N)=O)C1CCN(C(=O)[C@H]2COC(C)(C)O2)CC1
InChIInChI=1S/C24H34ClN3O5S/c1-23(2,34(27)30)12-18(17-11-19(25)16(13-26)10-20(17)31-5)15-6-8-28(9-7-15)22(29)21-14-32-24(3,4)33-21/h10-11,15,18,21H,6-9,12,14,27H2,1-5H3/t18-,21-,34?/m1/s1
InChIKeyQOYNWLJJVSSRFL-YYDGFBEESA-N
XLogP3.49
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.07
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C#N)c(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-4-cyano-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide?
The InChIKey is QOYNWLJJVSSRFL-YYDGFBEESA-N. The full InChI is InChI=1S/C24H34ClN3O5S/c1-23(2,34(27)30)12-18(17-11-19(25)16(13-26)10-20(17)31-5)15-6-8-28(9-7-15)22(29)21-14-32-24(3,4)33-21/h10-11,15,18,21H,6-9,12,14,27H2,1-5H3/t18-,21-,34?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 512.07 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167323532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).