butan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate

C25H30Cl2N2O4S — CID 156760374

IUPACbutan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
SMILESCCC(C)OC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIInChI=1S/C25H30Cl2N2O4S/c1-5-16(2)33-24(30)15-34(32)23-10-9-19(13-22(23)27)25(31)29-12-11-28(17(3)18(29)4)21-8-6-7-20(26)14-21/h6-10,13-14,16-18H,5,11-12,15H2,1-4H3/t16?,17-,18-,34?/m0/s1
InChIKeyCBUCJJJXZHQQGX-VJOBSUPBSA-N
MW525.50 g/mol
LogP5.18
Rot. Bonds7

About butan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate

butan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate (PubChem CID 156760374) has the molecular formula C25H30Cl2N2O4S and a molecular weight of 525.50 g/mol. Its IUPAC name is butan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate.

Molecular Properties

Compound Namebutan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
PubChem CID156760374
Molecular FormulaC25H30Cl2N2O4S
Molecular Weight525.50 g/mol
Exact Mass524.13
IUPAC Namebutan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
SMILESCCC(C)OC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIInChI=1S/C25H30Cl2N2O4S/c1-5-16(2)33-24(30)15-34(32)23-10-9-19(13-22(23)27)25(31)29-12-11-28(17(3)18(29)4)21-8-6-7-20(26)14-21/h6-10,13-14,16-18H,5,11-12,15H2,1-4H3/t16?,17-,18-,34?/m0/s1
InChIKeyCBUCJJJXZHQQGX-VJOBSUPBSA-N
XLogP5.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
The IUPAC name of butan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate (CID 156760374) is butan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate.
What is the SMILES notation for butan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
The canonical SMILES for butan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate is CCC(C)OC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl.
What is the InChIKey of butan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
The InChIKey is CBUCJJJXZHQQGX-VJOBSUPBSA-N. The full InChI is InChI=1S/C25H30Cl2N2O4S/c1-5-16(2)33-24(30)15-34(32)23-10-9-19(13-22(23)27)25(31)29-12-11-28(17(3)18(29)4)21-8-6-7-20(26)14-21/h6-10,13-14,16-18H,5,11-12,15H2,1-4H3/t16?,17-,18-,34?/m0/s1.
What are the key properties of butan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
butan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate has a molecular weight of 525.50 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate is sourced from PubChem (CID 156760374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).