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

C24H35FN4O2S2 — CID 71460038

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-fluorobenzenesulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2cccc(F)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C24H35FN4O2S2/c1-2-13-29(20-10-11-22-23(16-20)32-24(26)27-22)14-12-17-6-8-19(9-7-17)28-33(30,31)21-5-3-4-18(25)15-21/h3-5,15,17,19-20,28H,2,6-14,16H2,1H3,(H2,26,27)/t17?,19?,20-/m0/s1
InChIKeyMUIANZFPBVULSW-UUKMXZOPSA-N
MW494.70 g/mol
LogP4.36
Rot. Bonds9

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

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-fluorobenzenesulfonamide (PubChem CID 71460038) has the molecular formula C24H35FN4O2S2 and a molecular weight of 494.70 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-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-fluorobenzenesulfonamide
PubChem CID71460038
Molecular FormulaC24H35FN4O2S2
Molecular Weight494.70 g/mol
Exact Mass494.22
IUPAC NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-fluorobenzenesulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2cccc(F)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C24H35FN4O2S2/c1-2-13-29(20-10-11-22-23(16-20)32-24(26)27-22)14-12-17-6-8-19(9-7-17)28-33(30,31)21-5-3-4-18(25)15-21/h3-5,15,17,19-20,28H,2,6-14,16H2,1H3,(H2,26,27)/t17?,19?,20-/m0/s1
InChIKeyMUIANZFPBVULSW-UUKMXZOPSA-N
XLogP4.36
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.70
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide
CID 46185938
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chlorobenzenesulfonamide
CID 71449212
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-chlorobenzenesulfonamide
CID 71454603
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]benzenesulfonamide
CID 71460037
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-methylbenzenesulfonamide
CID 71456327
(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(3-fluorophenyl)prop-2-enamide
CID 46184179
(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-fluorophenyl)prop-2-enamide
CID 46184410
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-2-sulfonamide
CID 46186708
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-phenylbenzenesulfonamide
CID 46186710
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-1-sulfonamide
CID 71456325
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-chlorobenzenesulfonamide
CID 71456326
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-tert-butylbenzenesulfonamide
CID 71451015

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-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-fluorobenzenesulfonamide (CID 71460038) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-fluorobenzenesulfonamide.
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-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-fluorobenzenesulfonamide is CCCN(CCC1CCC(NS(=O)(=O)c2cccc(F)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-fluorobenzenesulfonamide?
The InChIKey is MUIANZFPBVULSW-UUKMXZOPSA-N. The full InChI is InChI=1S/C24H35FN4O2S2/c1-2-13-29(20-10-11-22-23(16-20)32-24(26)27-22)14-12-17-6-8-19(9-7-17)28-33(30,31)21-5-3-4-18(25)15-21/h3-5,15,17,19-20,28H,2,6-14,16H2,1H3,(H2,26,27)/t17?,19?,20-/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-fluorobenzenesulfonamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-fluorobenzenesulfonamide has a molecular weight of 494.70 g/mol, XLogP of 4.36, 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-fluorobenzenesulfonamide is sourced from PubChem (CID 71460038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).