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

C24H35ClN4O2S2 — CID 71449212

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chlorobenzenesulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2ccccc2Cl)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C24H35ClN4O2S2/c1-2-14-29(19-11-12-21-22(16-19)32-24(26)27-21)15-13-17-7-9-18(10-8-17)28-33(30,31)23-6-4-3-5-20(23)25/h3-6,17-19,28H,2,7-16H2,1H3,(H2,26,27)/t17?,18?,19-/m0/s1
InChIKeyKRZZWCQCMOLFCE-ACBHZAAOSA-N
MW511.16 g/mol
LogP4.88
Rot. Bonds9

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

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chlorobenzenesulfonamide (PubChem CID 71449212) has the molecular formula C24H35ClN4O2S2 and a molecular weight of 511.16 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]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chlorobenzenesulfonamide
PubChem CID71449212
Molecular FormulaC24H35ClN4O2S2
Molecular Weight511.16 g/mol
Exact Mass510.19
IUPAC NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chlorobenzenesulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2ccccc2Cl)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C24H35ClN4O2S2/c1-2-14-29(19-11-12-21-22(16-19)32-24(26)27-21)15-13-17-7-9-18(10-8-17)28-33(30,31)23-6-4-3-5-20(23)25/h3-6,17-19,28H,2,7-16H2,1H3,(H2,26,27)/t17?,18?,19-/m0/s1
InChIKeyKRZZWCQCMOLFCE-ACBHZAAOSA-N
XLogP4.88
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.16
LogP ≤ 54.88
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]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chlorobenzenesulfonamide (CID 71449212) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chlorobenzenesulfonamide.
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]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chlorobenzenesulfonamide is CCCN(CCC1CCC(NS(=O)(=O)c2ccccc2Cl)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]-2-chlorobenzenesulfonamide?
The InChIKey is KRZZWCQCMOLFCE-ACBHZAAOSA-N. The full InChI is InChI=1S/C24H35ClN4O2S2/c1-2-14-29(19-11-12-21-22(16-19)32-24(26)27-21)15-13-17-7-9-18(10-8-17)28-33(30,31)23-6-4-3-5-20(23)25/h3-6,17-19,28H,2,7-16H2,1H3,(H2,26,27)/t17?,18?,19-/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]-2-chlorobenzenesulfonamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chlorobenzenesulfonamide has a molecular weight of 511.16 g/mol, XLogP of 4.88, 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]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 71449212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).