1-(3-chloro-5-cyclopropylsulfonylphenyl)-4-methylpiperazine;1,3-dichloro-5-cyclopropylsulfonylbenzene

C23H27Cl3N2O4S2 — CID 158379676

IUPAC1-(3-chloro-5-cyclopropylsulfonylphenyl)-4-methylpiperazine;1,3-dichloro-5-cyclopropylsulfonylbenzene
SMILESCN1CCN(c2cc(Cl)cc(S(=O)(=O)C3CC3)c2)CC1.O=S(=O)(c1cc(Cl)cc(Cl)c1)C1CC1
InChIInChI=1S/C14H19ClN2O2S.C9H8Cl2O2S/c1-16-4-6-17(7-5-16)12-8-11(15)9-14(10-12)20(18,19)13-2-3-13;10-6-3-7(11)5-9(4-6)14(12,13)8-1-2-8/h8-10,13H,2-7H2,1H3;3-5,8H,1-2H2
InChIKeyGVQCPXYAVPMRGO-UHFFFAOYSA-N
MW565.97 g/mol
LogP4.96
Rot. Bonds5

About 1-(3-chloro-5-cyclopropylsulfonylphenyl)-4-methylpiperazine;1,3-dichloro-5-cyclopropylsulfonylbenzene

1-(3-chloro-5-cyclopropylsulfonylphenyl)-4-methylpiperazine;1,3-dichloro-5-cyclopropylsulfonylbenzene (PubChem CID 158379676) has the molecular formula C23H27Cl3N2O4S2 and a molecular weight of 565.97 g/mol. Its IUPAC name is 1-(3-chloro-5-cyclopropylsulfonylphenyl)-4-methylpiperazine;1,3-dichloro-5-cyclopropylsulfonylbenzene.

Molecular Properties

Compound Name1-(3-chloro-5-cyclopropylsulfonylphenyl)-4-methylpiperazine;1,3-dichloro-5-cyclopropylsulfonylbenzene
PubChem CID158379676
Molecular FormulaC23H27Cl3N2O4S2
Molecular Weight565.97 g/mol
Exact Mass564.05
IUPAC Name1-(3-chloro-5-cyclopropylsulfonylphenyl)-4-methylpiperazine;1,3-dichloro-5-cyclopropylsulfonylbenzene
SMILESCN1CCN(c2cc(Cl)cc(S(=O)(=O)C3CC3)c2)CC1.O=S(=O)(c1cc(Cl)cc(Cl)c1)C1CC1
InChIInChI=1S/C14H19ClN2O2S.C9H8Cl2O2S/c1-16-4-6-17(7-5-16)12-8-11(15)9-14(10-12)20(18,19)13-2-3-13;10-6-3-7(11)5-9(4-6)14(12,13)8-1-2-8/h8-10,13H,2-7H2,1H3;3-5,8H,1-2H2
InChIKeyGVQCPXYAVPMRGO-UHFFFAOYSA-N
XLogP4.96
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.97
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-cyclopropylsulfonylphenyl)-4-methylpiperazine;1,3-dichloro-5-cyclopropylsulfonylbenzene?
The IUPAC name of 1-(3-chloro-5-cyclopropylsulfonylphenyl)-4-methylpiperazine;1,3-dichloro-5-cyclopropylsulfonylbenzene (CID 158379676) is 1-(3-chloro-5-cyclopropylsulfonylphenyl)-4-methylpiperazine;1,3-dichloro-5-cyclopropylsulfonylbenzene.
What is the SMILES notation for 1-(3-chloro-5-cyclopropylsulfonylphenyl)-4-methylpiperazine;1,3-dichloro-5-cyclopropylsulfonylbenzene?
The canonical SMILES for 1-(3-chloro-5-cyclopropylsulfonylphenyl)-4-methylpiperazine;1,3-dichloro-5-cyclopropylsulfonylbenzene is CN1CCN(c2cc(Cl)cc(S(=O)(=O)C3CC3)c2)CC1.O=S(=O)(c1cc(Cl)cc(Cl)c1)C1CC1.
What is the InChIKey of 1-(3-chloro-5-cyclopropylsulfonylphenyl)-4-methylpiperazine;1,3-dichloro-5-cyclopropylsulfonylbenzene?
The InChIKey is GVQCPXYAVPMRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S.C9H8Cl2O2S/c1-16-4-6-17(7-5-16)12-8-11(15)9-14(10-12)20(18,19)13-2-3-13;10-6-3-7(11)5-9(4-6)14(12,13)8-1-2-8/h8-10,13H,2-7H2,1H3;3-5,8H,1-2H2.
What are the key properties of 1-(3-chloro-5-cyclopropylsulfonylphenyl)-4-methylpiperazine;1,3-dichloro-5-cyclopropylsulfonylbenzene?
1-(3-chloro-5-cyclopropylsulfonylphenyl)-4-methylpiperazine;1,3-dichloro-5-cyclopropylsulfonylbenzene has a molecular weight of 565.97 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-cyclopropylsulfonylphenyl)-4-methylpiperazine;1,3-dichloro-5-cyclopropylsulfonylbenzene is sourced from PubChem (CID 158379676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).