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

C25H38N4O2S2 — CID 71456327

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-methylbenzenesulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2cccc(C)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C25H38N4O2S2/c1-3-14-29(21-11-12-23-24(17-21)32-25(26)27-23)15-13-19-7-9-20(10-8-19)28-33(30,31)22-6-4-5-18(2)16-22/h4-6,16,19-21,28H,3,7-15,17H2,1-2H3,(H2,26,27)/t19?,20?,21-/m0/s1
InChIKeyXORMUKFAWRJGAY-CBNMVNINSA-N
MW490.74 g/mol
LogP4.53
Rot. Bonds9

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

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-methylbenzenesulfonamide (PubChem CID 71456327) has the molecular formula C25H38N4O2S2 and a molecular weight of 490.74 g/mol. Its IUPAC name is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-methylbenzenesulfonamide
PubChem CID71456327
Molecular FormulaC25H38N4O2S2
Molecular Weight490.74 g/mol
Exact Mass490.24
IUPAC NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-methylbenzenesulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2cccc(C)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C25H38N4O2S2/c1-3-14-29(21-11-12-23-24(17-21)32-25(26)27-23)15-13-19-7-9-20(10-8-19)28-33(30,31)22-6-4-5-18(2)16-22/h4-6,16,19-21,28H,3,7-15,17H2,1-2H3,(H2,26,27)/t19?,20?,21-/m0/s1
InChIKeyXORMUKFAWRJGAY-CBNMVNINSA-N
XLogP4.53
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.74
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-methylbenzenesulfonamide (CID 71456327) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-methylbenzenesulfonamide is CCCN(CCC1CCC(NS(=O)(=O)c2cccc(C)c2)CC1)[C@H]1CCc2nc(N)sc2C1.
What is the InChIKey of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-methylbenzenesulfonamide?
The InChIKey is XORMUKFAWRJGAY-CBNMVNINSA-N. The full InChI is InChI=1S/C25H38N4O2S2/c1-3-14-29(21-11-12-23-24(17-21)32-25(26)27-23)15-13-19-7-9-20(10-8-19)28-33(30,31)22-6-4-5-18(2)16-22/h4-6,16,19-21,28H,3,7-15,17H2,1-2H3,(H2,26,27)/t19?,20?,21-/m0/s1.
What are the key properties of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-methylbenzenesulfonamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-methylbenzenesulfonamide has a molecular weight of 490.74 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 71456327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).