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

C24H35ClN4O2S2 — CID 71454603

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-chlorobenzenesulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C24H35ClN4O2S2/c1-2-14-29(20-9-12-22-23(16-20)32-24(26)27-22)15-13-17-3-7-19(8-4-17)28-33(30,31)21-10-5-18(25)6-11-21/h5-6,10-11,17,19-20,28H,2-4,7-9,12-16H2,1H3,(H2,26,27)/t17?,19?,20-/m0/s1
InChIKeyNIWDWBQBYKYOEX-UUKMXZOPSA-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]-4-chlorobenzenesulfonamide

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-chlorobenzenesulfonamide (PubChem CID 71454603) 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]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-chlorobenzenesulfonamide
PubChem CID71454603
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]-4-chlorobenzenesulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C24H35ClN4O2S2/c1-2-14-29(20-9-12-22-23(16-20)32-24(26)27-22)15-13-17-3-7-19(8-4-17)28-33(30,31)21-10-5-18(25)6-11-21/h5-6,10-11,17,19-20,28H,2-4,7-9,12-16H2,1H3,(H2,26,27)/t17?,19?,20-/m0/s1
InChIKeyNIWDWBQBYKYOEX-UUKMXZOPSA-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]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-chlorobenzenesulfonamide (CID 71454603) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-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]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-chlorobenzenesulfonamide is CCCN(CCC1CCC(NS(=O)(=O)c2ccc(Cl)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-chlorobenzenesulfonamide?
The InChIKey is NIWDWBQBYKYOEX-UUKMXZOPSA-N. The full InChI is InChI=1S/C24H35ClN4O2S2/c1-2-14-29(20-9-12-22-23(16-20)32-24(26)27-22)15-13-17-3-7-19(8-4-17)28-33(30,31)21-10-5-18(25)6-11-21/h5-6,10-11,17,19-20,28H,2-4,7-9,12-16H2,1H3,(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]-4-chlorobenzenesulfonamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-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]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 71454603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).