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

C27H32Cl2N2O4S — CID 156760344

IUPACcyclohexyl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
SMILESC[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(S(=O)CC(=O)OC2CCCCC2)c(Cl)c1
InChIInChI=1S/C27H32Cl2N2O4S/c1-18-19(2)31(14-13-30(18)22-8-6-7-21(28)16-22)27(33)20-11-12-25(24(29)15-20)36(34)17-26(32)35-23-9-4-3-5-10-23/h6-8,11-12,15-16,18-19,23H,3-5,9-10,13-14,17H2,1-2H3/t18-,19-,36?/m0/s1
InChIKeyFEAULJPBKWNEBB-QXUJDTEFSA-N
MW551.54 g/mol
LogP5.72
Rot. Bonds6

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

cyclohexyl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate (PubChem CID 156760344) has the molecular formula C27H32Cl2N2O4S and a molecular weight of 551.54 g/mol. Its IUPAC name is cyclohexyl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate.

Molecular Properties

Compound Namecyclohexyl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
PubChem CID156760344
Molecular FormulaC27H32Cl2N2O4S
Molecular Weight551.54 g/mol
Exact Mass550.15
IUPAC Namecyclohexyl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
SMILESC[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(S(=O)CC(=O)OC2CCCCC2)c(Cl)c1
InChIInChI=1S/C27H32Cl2N2O4S/c1-18-19(2)31(14-13-30(18)22-8-6-7-21(28)16-22)27(33)20-11-12-25(24(29)15-20)36(34)17-26(32)35-23-9-4-3-5-10-23/h6-8,11-12,15-16,18-19,23H,3-5,9-10,13-14,17H2,1-2H3/t18-,19-,36?/m0/s1
InChIKeyFEAULJPBKWNEBB-QXUJDTEFSA-N
XLogP5.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.54
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
The IUPAC name of cyclohexyl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate (CID 156760344) is cyclohexyl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate.
What is the SMILES notation for cyclohexyl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
The canonical SMILES for cyclohexyl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate is C[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(S(=O)CC(=O)OC2CCCCC2)c(Cl)c1.
What is the InChIKey of cyclohexyl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
The InChIKey is FEAULJPBKWNEBB-QXUJDTEFSA-N. The full InChI is InChI=1S/C27H32Cl2N2O4S/c1-18-19(2)31(14-13-30(18)22-8-6-7-21(28)16-22)27(33)20-11-12-25(24(29)15-20)36(34)17-26(32)35-23-9-4-3-5-10-23/h6-8,11-12,15-16,18-19,23H,3-5,9-10,13-14,17H2,1-2H3/t18-,19-,36?/m0/s1.
What are the key properties of cyclohexyl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
cyclohexyl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate has a molecular weight of 551.54 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate is sourced from PubChem (CID 156760344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).