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

C30H40N4O2S2 — CID 46186710

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-phenylbenzenesulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C30H40N4O2S2/c1-2-19-34(26-14-17-28-29(21-26)37-30(31)32-28)20-18-22-8-12-25(13-9-22)33-38(35,36)27-15-10-24(11-16-27)23-6-4-3-5-7-23/h3-7,10-11,15-16,22,25-26,33H,2,8-9,12-14,17-21H2,1H3,(H2,31,32)/t22?,25?,26-/m0/s1
InChIKeyRWXOWUCPWWIGIP-BOPKNSRXSA-N
MW552.81 g/mol
LogP5.89
Rot. Bonds10

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

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-phenylbenzenesulfonamide (PubChem CID 46186710) has the molecular formula C30H40N4O2S2 and a molecular weight of 552.81 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-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-phenylbenzenesulfonamide
PubChem CID46186710
Molecular FormulaC30H40N4O2S2
Molecular Weight552.81 g/mol
Exact Mass552.26
IUPAC NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-phenylbenzenesulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C30H40N4O2S2/c1-2-19-34(26-14-17-28-29(21-26)37-30(31)32-28)20-18-22-8-12-25(13-9-22)33-38(35,36)27-15-10-24(11-16-27)23-6-4-3-5-7-23/h3-7,10-11,15-16,22,25-26,33H,2,8-9,12-14,17-21H2,1H3,(H2,31,32)/t22?,25?,26-/m0/s1
InChIKeyRWXOWUCPWWIGIP-BOPKNSRXSA-N
XLogP5.89
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 55.89
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-phenylbenzenesulfonamide with MolForge

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

Launch Full Analysis

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-phenylbenzenesulfonamide?
The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-phenylbenzenesulfonamide (CID 46186710) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-phenylbenzenesulfonamide.
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-phenylbenzenesulfonamide?
The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-phenylbenzenesulfonamide is CCCN(CCC1CCC(NS(=O)(=O)c2ccc(-c3ccccc3)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-phenylbenzenesulfonamide?
The InChIKey is RWXOWUCPWWIGIP-BOPKNSRXSA-N. The full InChI is InChI=1S/C30H40N4O2S2/c1-2-19-34(26-14-17-28-29(21-26)37-30(31)32-28)20-18-22-8-12-25(13-9-22)33-38(35,36)27-15-10-24(11-16-27)23-6-4-3-5-7-23/h3-7,10-11,15-16,22,25-26,33H,2,8-9,12-14,17-21H2,1H3,(H2,31,32)/t22?,25?,26-/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-phenylbenzenesulfonamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-phenylbenzenesulfonamide has a molecular weight of 552.81 g/mol, XLogP of 5.89, 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-phenylbenzenesulfonamide is sourced from PubChem (CID 46186710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).