1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluorobutan-2-one

C22H23Cl2F2N3O3S — CID 156760367

IUPAC1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluorobutan-2-one
SMILESC[C@H]1[C@H](C)N(c2cc(Cl)ccn2)CCN1C(=O)c1ccc(S(=O)CC(=O)C(C)(F)F)c(Cl)c1
InChIInChI=1S/C22H23Cl2F2N3O3S/c1-13-14(2)29(9-8-28(13)20-11-16(23)6-7-27-20)21(31)15-4-5-18(17(24)10-15)33(32)12-19(30)22(3,25)26/h4-7,10-11,13-14H,8-9,12H2,1-3H3/t13-,14-,33?/m0/s1
InChIKeyKFUINJZIWURYII-QTKJWAQOSA-N
MW518.41 g/mol
LogP4.46
Rot. Bonds6

About 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluorobutan-2-one

1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluorobutan-2-one (PubChem CID 156760367) has the molecular formula C22H23Cl2F2N3O3S and a molecular weight of 518.41 g/mol. Its IUPAC name is 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluorobutan-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluorobutan-2-one
PubChem CID156760367
Molecular FormulaC22H23Cl2F2N3O3S
Molecular Weight518.41 g/mol
Exact Mass517.08
IUPAC Name1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluorobutan-2-one
SMILESC[C@H]1[C@H](C)N(c2cc(Cl)ccn2)CCN1C(=O)c1ccc(S(=O)CC(=O)C(C)(F)F)c(Cl)c1
InChIInChI=1S/C22H23Cl2F2N3O3S/c1-13-14(2)29(9-8-28(13)20-11-16(23)6-7-27-20)21(31)15-4-5-18(17(24)10-15)33(32)12-19(30)22(3,25)26/h4-7,10-11,13-14H,8-9,12H2,1-3H3/t13-,14-,33?/m0/s1
InChIKeyKFUINJZIWURYII-QTKJWAQOSA-N
XLogP4.46
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluorobutan-2-one?
The IUPAC name of 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluorobutan-2-one (CID 156760367) is 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluorobutan-2-one.
What is the SMILES notation for 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluorobutan-2-one?
The canonical SMILES for 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluorobutan-2-one is C[C@H]1[C@H](C)N(c2cc(Cl)ccn2)CCN1C(=O)c1ccc(S(=O)CC(=O)C(C)(F)F)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluorobutan-2-one?
The InChIKey is KFUINJZIWURYII-QTKJWAQOSA-N. The full InChI is InChI=1S/C22H23Cl2F2N3O3S/c1-13-14(2)29(9-8-28(13)20-11-16(23)6-7-27-20)21(31)15-4-5-18(17(24)10-15)33(32)12-19(30)22(3,25)26/h4-7,10-11,13-14H,8-9,12H2,1-3H3/t13-,14-,33?/m0/s1.
What are the key properties of 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluorobutan-2-one?
1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluorobutan-2-one has a molecular weight of 518.41 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluorobutan-2-one is sourced from PubChem (CID 156760367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).