2,3-dichloro-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]benzenesulfonamide

C18H21Cl2N3O2S — CID 11524465

IUPAC2,3-dichloro-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]benzenesulfonamide
SMILESC[C@@H]1CN(c2cccc(NS(=O)(=O)c3cccc(Cl)c3Cl)c2)C[C@H](C)N1
InChIInChI=1S/C18H21Cl2N3O2S/c1-12-10-23(11-13(2)21-12)15-6-3-5-14(9-15)22-26(24,25)17-8-4-7-16(19)18(17)20/h3-9,12-13,21-22H,10-11H2,1-2H3/t12-,13+
InChIKeySMPQHUAZQHYIMG-BETUJISGSA-N
MW414.36 g/mol
LogP3.98
Rot. Bonds4

About 2,3-dichloro-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]benzenesulfonamide

2,3-dichloro-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]benzenesulfonamide (PubChem CID 11524465) has the molecular formula C18H21Cl2N3O2S and a molecular weight of 414.36 g/mol. Its IUPAC name is 2,3-dichloro-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]benzenesulfonamide
PubChem CID11524465
Molecular FormulaC18H21Cl2N3O2S
Molecular Weight414.36 g/mol
Exact Mass413.07
IUPAC Name2,3-dichloro-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]benzenesulfonamide
SMILESC[C@@H]1CN(c2cccc(NS(=O)(=O)c3cccc(Cl)c3Cl)c2)C[C@H](C)N1
InChIInChI=1S/C18H21Cl2N3O2S/c1-12-10-23(11-13(2)21-12)15-6-3-5-14(9-15)22-26(24,25)17-8-4-7-16(19)18(17)20/h3-9,12-13,21-22H,10-11H2,1-2H3/t12-,13+
InChIKeySMPQHUAZQHYIMG-BETUJISGSA-N
XLogP3.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_H(6)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]benzenesulfonamide (CID 11524465) is 2,3-dichloro-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]benzenesulfonamide is C[C@@H]1CN(c2cccc(NS(=O)(=O)c3cccc(Cl)c3Cl)c2)C[C@H](C)N1.
What is the InChIKey of 2,3-dichloro-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]benzenesulfonamide?
The InChIKey is SMPQHUAZQHYIMG-BETUJISGSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2S/c1-12-10-23(11-13(2)21-12)15-6-3-5-14(9-15)22-26(24,25)17-8-4-7-16(19)18(17)20/h3-9,12-13,21-22H,10-11H2,1-2H3/t12-,13+.
What are the key properties of 2,3-dichloro-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]benzenesulfonamide?
2,3-dichloro-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]benzenesulfonamide has a molecular weight of 414.36 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 11524465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).