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

C25H38N4O3S2 — CID 71451014

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-methoxybenzenesulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2ccc(OC)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C25H38N4O3S2/c1-3-15-29(20-8-13-23-24(17-20)33-25(26)27-23)16-14-18-4-6-19(7-5-18)28-34(30,31)22-11-9-21(32-2)10-12-22/h9-12,18-20,28H,3-8,13-17H2,1-2H3,(H2,26,27)/t18?,19?,20-/m0/s1
InChIKeyXNUFVRJZHRSFOO-MHJFOBGBSA-N
MW506.74 g/mol
LogP4.23
Rot. Bonds10

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

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-methoxybenzenesulfonamide (PubChem CID 71451014) has the molecular formula C25H38N4O3S2 and a molecular weight of 506.74 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-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-methoxybenzenesulfonamide
PubChem CID71451014
Molecular FormulaC25H38N4O3S2
Molecular Weight506.74 g/mol
Exact Mass506.24
IUPAC NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-methoxybenzenesulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2ccc(OC)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C25H38N4O3S2/c1-3-15-29(20-8-13-23-24(17-20)33-25(26)27-23)16-14-18-4-6-19(7-5-18)28-34(30,31)22-11-9-21(32-2)10-12-22/h9-12,18-20,28H,3-8,13-17H2,1-2H3,(H2,26,27)/t18?,19?,20-/m0/s1
InChIKeyXNUFVRJZHRSFOO-MHJFOBGBSA-N
XLogP4.23
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.74
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-methoxybenzenesulfonamide 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-methoxybenzenesulfonamide?
The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-methoxybenzenesulfonamide (CID 71451014) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-methoxybenzenesulfonamide.
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-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-methoxybenzenesulfonamide is CCCN(CCC1CCC(NS(=O)(=O)c2ccc(OC)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-methoxybenzenesulfonamide?
The InChIKey is XNUFVRJZHRSFOO-MHJFOBGBSA-N. The full InChI is InChI=1S/C25H38N4O3S2/c1-3-15-29(20-8-13-23-24(17-20)33-25(26)27-23)16-14-18-4-6-19(7-5-18)28-34(30,31)22-11-9-21(32-2)10-12-22/h9-12,18-20,28H,3-8,13-17H2,1-2H3,(H2,26,27)/t18?,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-methoxybenzenesulfonamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-methoxybenzenesulfonamide has a molecular weight of 506.74 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxybenzenesulfonamide is sourced from PubChem (CID 71451014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).