N-[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chloropyridine-3-sulfonamide

C23H34ClN5O2S2 — CID 66548371

IUPACN-[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chloropyridine-3-sulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2cccnc2Cl)CC1)[C@@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C23H34ClN5O2S2/c1-2-13-29(18-9-10-19-20(15-18)32-23(25)27-19)14-11-16-5-7-17(8-6-16)28-33(30,31)21-4-3-12-26-22(21)24/h3-4,12,16-18,28H,2,5-11,13-15H2,1H3,(H2,25,27)/t16?,17?,18-/m1/s1
InChIKeyOSMDWBWUUPMWBF-DAWZGUTISA-N
MW512.15 g/mol
LogP4.27
Rot. Bonds9

About N-[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chloropyridine-3-sulfonamide

N-[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chloropyridine-3-sulfonamide (PubChem CID 66548371) has the molecular formula C23H34ClN5O2S2 and a molecular weight of 512.15 g/mol. Its IUPAC name is N-[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chloropyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chloropyridine-3-sulfonamide
PubChem CID66548371
Molecular FormulaC23H34ClN5O2S2
Molecular Weight512.15 g/mol
Exact Mass511.18
IUPAC NameN-[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chloropyridine-3-sulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2cccnc2Cl)CC1)[C@@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C23H34ClN5O2S2/c1-2-13-29(18-9-10-19-20(15-18)32-23(25)27-19)14-11-16-5-7-17(8-6-16)28-33(30,31)21-4-3-12-26-22(21)24/h3-4,12,16-18,28H,2,5-11,13-15H2,1H3,(H2,25,27)/t16?,17?,18-/m1/s1
InChIKeyOSMDWBWUUPMWBF-DAWZGUTISA-N
XLogP4.27
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.15
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chloropyridine-3-sulfonamide?
The IUPAC name of N-[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chloropyridine-3-sulfonamide (CID 66548371) is N-[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chloropyridine-3-sulfonamide.
What is the SMILES notation for N-[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chloropyridine-3-sulfonamide?
The canonical SMILES for N-[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chloropyridine-3-sulfonamide is CCCN(CCC1CCC(NS(=O)(=O)c2cccnc2Cl)CC1)[C@@H]1CCc2nc(N)sc2C1.
What is the InChIKey of N-[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chloropyridine-3-sulfonamide?
The InChIKey is OSMDWBWUUPMWBF-DAWZGUTISA-N. The full InChI is InChI=1S/C23H34ClN5O2S2/c1-2-13-29(18-9-10-19-20(15-18)32-23(25)27-19)14-11-16-5-7-17(8-6-16)28-33(30,31)21-4-3-12-26-22(21)24/h3-4,12,16-18,28H,2,5-11,13-15H2,1H3,(H2,25,27)/t16?,17?,18-/m1/s1.
What are the key properties of N-[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chloropyridine-3-sulfonamide?
N-[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chloropyridine-3-sulfonamide has a molecular weight of 512.15 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chloropyridine-3-sulfonamide is sourced from PubChem (CID 66548371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).