1-[1-[3-[(3R)-1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]azetidin-3-yl]-4-methylsulfonylpiperazine

C28H38Cl2N4O4S2 — CID 54021624

IUPAC1-[1-[3-[(3R)-1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]azetidin-3-yl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(C2CN(CCC[C@]3(c4ccc(Cl)c(Cl)c4)CCCN(S(=O)(=O)c4ccccc4)C3)C2)CC1
InChIInChI=1S/C28H38Cl2N4O4S2/c1-39(35,36)33-17-15-32(16-18-33)24-20-31(21-24)13-5-11-28(23-9-10-26(29)27(30)19-23)12-6-14-34(22-28)40(37,38)25-7-3-2-4-8-25/h2-4,7-10,19,24H,5-6,11-18,20-22H2,1H3/t28-/m0/s1
InChIKeyKZHWKFNNYARASM-NDEPHWFRSA-N
MW629.68 g/mol
LogP3.76
Rot. Bonds9

About 1-[1-[3-[(3R)-1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]azetidin-3-yl]-4-methylsulfonylpiperazine

1-[1-[3-[(3R)-1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]azetidin-3-yl]-4-methylsulfonylpiperazine (PubChem CID 54021624) has the molecular formula C28H38Cl2N4O4S2 and a molecular weight of 629.68 g/mol. Its IUPAC name is 1-[1-[3-[(3R)-1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]azetidin-3-yl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[1-[3-[(3R)-1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]azetidin-3-yl]-4-methylsulfonylpiperazine
PubChem CID54021624
Molecular FormulaC28H38Cl2N4O4S2
Molecular Weight629.68 g/mol
Exact Mass628.17
IUPAC Name1-[1-[3-[(3R)-1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]azetidin-3-yl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(C2CN(CCC[C@]3(c4ccc(Cl)c(Cl)c4)CCCN(S(=O)(=O)c4ccccc4)C3)C2)CC1
InChIInChI=1S/C28H38Cl2N4O4S2/c1-39(35,36)33-17-15-32(16-18-33)24-20-31(21-24)13-5-11-28(23-9-10-26(29)27(30)19-23)12-6-14-34(22-28)40(37,38)25-7-3-2-4-8-25/h2-4,7-10,19,24H,5-6,11-18,20-22H2,1H3/t28-/m0/s1
InChIKeyKZHWKFNNYARASM-NDEPHWFRSA-N
XLogP3.76
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.68
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[(3R)-1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]azetidin-3-yl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[1-[3-[(3R)-1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]azetidin-3-yl]-4-methylsulfonylpiperazine (CID 54021624) is 1-[1-[3-[(3R)-1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]azetidin-3-yl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[1-[3-[(3R)-1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]azetidin-3-yl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[1-[3-[(3R)-1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]azetidin-3-yl]-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(C2CN(CCC[C@]3(c4ccc(Cl)c(Cl)c4)CCCN(S(=O)(=O)c4ccccc4)C3)C2)CC1.
What is the InChIKey of 1-[1-[3-[(3R)-1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]azetidin-3-yl]-4-methylsulfonylpiperazine?
The InChIKey is KZHWKFNNYARASM-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H38Cl2N4O4S2/c1-39(35,36)33-17-15-32(16-18-33)24-20-31(21-24)13-5-11-28(23-9-10-26(29)27(30)19-23)12-6-14-34(22-28)40(37,38)25-7-3-2-4-8-25/h2-4,7-10,19,24H,5-6,11-18,20-22H2,1H3/t28-/m0/s1.
What are the key properties of 1-[1-[3-[(3R)-1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]azetidin-3-yl]-4-methylsulfonylpiperazine?
1-[1-[3-[(3R)-1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]azetidin-3-yl]-4-methylsulfonylpiperazine has a molecular weight of 629.68 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[(3R)-1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]azetidin-3-yl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 54021624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).