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

C27H42N4O2S2 — CID 71461743

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-propan-2-ylbenzenesulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2ccc(C(C)C)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C27H42N4O2S2/c1-4-16-31(23-11-14-25-26(18-23)34-27(28)29-25)17-15-20-5-9-22(10-6-20)30-35(32,33)24-12-7-21(8-13-24)19(2)3/h7-8,12-13,19-20,22-23,30H,4-6,9-11,14-18H2,1-3H3,(H2,28,29)/t20?,22?,23-/m0/s1
InChIKeyLIQHEVUUUUUOCC-SDVLMSEASA-N
MW518.79 g/mol
LogP5.35
Rot. Bonds10

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

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 71461743) has the molecular formula C27H42N4O2S2 and a molecular weight of 518.79 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]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID71461743
Molecular FormulaC27H42N4O2S2
Molecular Weight518.79 g/mol
Exact Mass518.27
IUPAC NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-propan-2-ylbenzenesulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2ccc(C(C)C)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C27H42N4O2S2/c1-4-16-31(23-11-14-25-26(18-23)34-27(28)29-25)17-15-20-5-9-22(10-6-20)30-35(32,33)24-12-7-21(8-13-24)19(2)3/h7-8,12-13,19-20,22-23,30H,4-6,9-11,14-18H2,1-3H3,(H2,28,29)/t20?,22?,23-/m0/s1
InChIKeyLIQHEVUUUUUOCC-SDVLMSEASA-N
XLogP5.35
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.79
LogP ≤ 55.35
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]-4-propan-2-ylbenzenesulfonamide with MolForge

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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]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-propan-2-ylbenzenesulfonamide (CID 71461743) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-propan-2-ylbenzenesulfonamide.
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]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-propan-2-ylbenzenesulfonamide is CCCN(CCC1CCC(NS(=O)(=O)c2ccc(C(C)C)cc2)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]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is LIQHEVUUUUUOCC-SDVLMSEASA-N. The full InChI is InChI=1S/C27H42N4O2S2/c1-4-16-31(23-11-14-25-26(18-23)34-27(28)29-25)17-15-20-5-9-22(10-6-20)30-35(32,33)24-12-7-21(8-13-24)19(2)3/h7-8,12-13,19-20,22-23,30H,4-6,9-11,14-18H2,1-3H3,(H2,28,29)/t20?,22?,23-/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]-4-propan-2-ylbenzenesulfonamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 518.79 g/mol, XLogP of 5.35, 10 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]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 71461743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).