3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(2-chloro-6-methylphenyl)-2-methylpiperazin-1-yl]propan-1-one

C22H24ClN3O3S2 — CID 167585206

IUPAC3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(2-chloro-6-methylphenyl)-2-methylpiperazin-1-yl]propan-1-one
SMILESCc1cccc(Cl)c1N1CCN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)[C@@H](C)C1
InChIInChI=1S/C22H24ClN3O3S2/c1-15-5-3-6-17(23)21(15)25-10-11-26(16(2)13-25)20(27)9-12-31(28,29)19-8-4-7-18-22(19)30-14-24-18/h3-8,14,16H,9-13H2,1-2H3/t16-/m0/s1
InChIKeyHPHNZGSQPFNRNI-INIZCTEOSA-N
MW478.04 g/mol
LogP4.16
Rot. Bonds5

About 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(2-chloro-6-methylphenyl)-2-methylpiperazin-1-yl]propan-1-one

3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(2-chloro-6-methylphenyl)-2-methylpiperazin-1-yl]propan-1-one (PubChem CID 167585206) has the molecular formula C22H24ClN3O3S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(2-chloro-6-methylphenyl)-2-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(2-chloro-6-methylphenyl)-2-methylpiperazin-1-yl]propan-1-one
PubChem CID167585206
Molecular FormulaC22H24ClN3O3S2
Molecular Weight478.04 g/mol
Exact Mass477.09
IUPAC Name3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(2-chloro-6-methylphenyl)-2-methylpiperazin-1-yl]propan-1-one
SMILESCc1cccc(Cl)c1N1CCN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)[C@@H](C)C1
InChIInChI=1S/C22H24ClN3O3S2/c1-15-5-3-6-17(23)21(15)25-10-11-26(16(2)13-25)20(27)9-12-31(28,29)19-8-4-7-18-22(19)30-14-24-18/h3-8,14,16H,9-13H2,1-2H3/t16-/m0/s1
InChIKeyHPHNZGSQPFNRNI-INIZCTEOSA-N
XLogP4.16
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(2-chloro-6-methylphenyl)-2-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(2-chloro-6-methylphenyl)-2-methylpiperazin-1-yl]propan-1-one (CID 167585206) is 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(2-chloro-6-methylphenyl)-2-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(2-chloro-6-methylphenyl)-2-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(2-chloro-6-methylphenyl)-2-methylpiperazin-1-yl]propan-1-one is Cc1cccc(Cl)c1N1CCN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)[C@@H](C)C1.
What is the InChIKey of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(2-chloro-6-methylphenyl)-2-methylpiperazin-1-yl]propan-1-one?
The InChIKey is HPHNZGSQPFNRNI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24ClN3O3S2/c1-15-5-3-6-17(23)21(15)25-10-11-26(16(2)13-25)20(27)9-12-31(28,29)19-8-4-7-18-22(19)30-14-24-18/h3-8,14,16H,9-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(2-chloro-6-methylphenyl)-2-methylpiperazin-1-yl]propan-1-one?
3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(2-chloro-6-methylphenyl)-2-methylpiperazin-1-yl]propan-1-one has a molecular weight of 478.04 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(2-chloro-6-methylphenyl)-2-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 167585206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).