[2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate

C23H24Cl2N4O4S2 — CID 163775751

IUPAC[2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2s1)N1CCC[C@@H]1CN1CCCC1
InChIInChI=1S/C23H24Cl2N4O4S2/c24-17-6-3-7-18(25)21(17)35(31,32)33-16-8-9-19-20(13-16)34-22(26-19)27-23(30)29-12-4-5-15(29)14-28-10-1-2-11-28/h3,6-9,13,15H,1-2,4-5,10-12,14H2,(H,26,27,30)/t15-/m1/s1
InChIKeyMKHPPIYPQVSWKK-OAHLLOKOSA-N
MW555.51 g/mol
LogP5.46
Rot. Bonds6

About [2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate

[2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate (PubChem CID 163775751) has the molecular formula C23H24Cl2N4O4S2 and a molecular weight of 555.51 g/mol. Its IUPAC name is [2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
PubChem CID163775751
Molecular FormulaC23H24Cl2N4O4S2
Molecular Weight555.51 g/mol
Exact Mass554.06
IUPAC Name[2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2s1)N1CCC[C@@H]1CN1CCCC1
InChIInChI=1S/C23H24Cl2N4O4S2/c24-17-6-3-7-18(25)21(17)35(31,32)33-16-8-9-19-20(13-16)34-22(26-19)27-23(30)29-12-4-5-15(29)14-28-10-1-2-11-28/h3,6-9,13,15H,1-2,4-5,10-12,14H2,(H,26,27,30)/t15-/m1/s1
InChIKeyMKHPPIYPQVSWKK-OAHLLOKOSA-N
XLogP5.46
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
CID 87123360
[2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
CID 87123372
(2R)-N-(4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 94821286
(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 41327154
N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 7948425
(2S)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 125178656
(2R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 125178657
N-(6-methoxy-1,3-benzothiazol-2-yl)-1-propanoylpiperidine-3-carboxamide
CID 60521447
6-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 106027416
(2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 26857146
4-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 88910072
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate?
The IUPAC name of [2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate (CID 163775751) is [2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate.
What is the SMILES notation for [2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate?
The canonical SMILES for [2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate is O=C(Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2s1)N1CCC[C@@H]1CN1CCCC1.
What is the InChIKey of [2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate?
The InChIKey is MKHPPIYPQVSWKK-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24Cl2N4O4S2/c24-17-6-3-7-18(25)21(17)35(31,32)33-16-8-9-19-20(13-16)34-22(26-19)27-23(30)29-12-4-5-15(29)14-28-10-1-2-11-28/h3,6-9,13,15H,1-2,4-5,10-12,14H2,(H,26,27,30)/t15-/m1/s1.
What are the key properties of [2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate?
[2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate has a molecular weight of 555.51 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate is sourced from PubChem (CID 163775751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).