2-cyano-N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-[[(1S,2S)-2-[methyl-[2-[[4-(methylaminomethyl)cyclohexyl]methoxy]ethyl]amino]cyclohexyl]amino]benzenesulfonamide

C38H54N6O4S2 — CID 177357737

IUPAC2-cyano-N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-[[(1S,2S)-2-[methyl-[2-[[4-(methylaminomethyl)cyclohexyl]methoxy]ethyl]amino]cyclohexyl]amino]benzenesulfonamide
SMILESCNCC1CCC(COCCN(C)[C@H]2CCCC[C@@H]2Nc2ccc(S(=O)(=O)Nc3nc4ccc(OCC5CCCC5)cc4s3)c(C#N)c2)CC1
InChIInChI=1S/C38H54N6O4S2/c1-40-24-27-11-13-29(14-12-27)25-47-20-19-44(2)35-10-6-5-9-33(35)41-31-15-18-37(30(21-31)23-39)50(45,46)43-38-42-34-17-16-32(22-36(34)49-38)48-26-28-7-3-4-8-28/h15-18,21-22,27-29,33,35,40-41H,3-14,19-20,24-26H2,1-2H3,(H,42,43)/t27?,29?,33-,35-/m0/s1
InChIKeyWUZYEMUSOPHVFW-RJDUROEWSA-N
MW723.02 g/mol
LogP7.24
Rot. Bonds16

About 2-cyano-N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-[[(1S,2S)-2-[methyl-[2-[[4-(methylaminomethyl)cyclohexyl]methoxy]ethyl]amino]cyclohexyl]amino]benzenesulfonamide

2-cyano-N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-[[(1S,2S)-2-[methyl-[2-[[4-(methylaminomethyl)cyclohexyl]methoxy]ethyl]amino]cyclohexyl]amino]benzenesulfonamide (PubChem CID 177357737) has the molecular formula C38H54N6O4S2 and a molecular weight of 723.02 g/mol. Its IUPAC name is 2-cyano-N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-[[(1S,2S)-2-[methyl-[2-[[4-(methylaminomethyl)cyclohexyl]methoxy]ethyl]amino]cyclohexyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-[[(1S,2S)-2-[methyl-[2-[[4-(methylaminomethyl)cyclohexyl]methoxy]ethyl]amino]cyclohexyl]amino]benzenesulfonamide
PubChem CID177357737
Molecular FormulaC38H54N6O4S2
Molecular Weight723.02 g/mol
Exact Mass722.36
IUPAC Name2-cyano-N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-[[(1S,2S)-2-[methyl-[2-[[4-(methylaminomethyl)cyclohexyl]methoxy]ethyl]amino]cyclohexyl]amino]benzenesulfonamide
SMILESCNCC1CCC(COCCN(C)[C@H]2CCCC[C@@H]2Nc2ccc(S(=O)(=O)Nc3nc4ccc(OCC5CCCC5)cc4s3)c(C#N)c2)CC1
InChIInChI=1S/C38H54N6O4S2/c1-40-24-27-11-13-29(14-12-27)25-47-20-19-44(2)35-10-6-5-9-33(35)41-31-15-18-37(30(21-31)23-39)50(45,46)43-38-42-34-17-16-32(22-36(34)49-38)48-26-28-7-3-4-8-28/h15-18,21-22,27-29,33,35,40-41H,3-14,19-20,24-26H2,1-2H3,(H,42,43)/t27?,29?,33-,35-/m0/s1
InChIKeyWUZYEMUSOPHVFW-RJDUROEWSA-N
XLogP7.24
TPSA128.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.02
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-cyano-N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-[[(1S,2S)-2-[methyl-[2-[[4-(methylaminomethyl)cyclohexyl]methoxy]ethyl]amino]cyclohexyl]amino]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-[[(1S,2S)-2-[methyl-[2-[[4-(methylaminomethyl)cyclohexyl]methoxy]ethyl]amino]cyclohexyl]amino]benzenesulfonamide?
The IUPAC name of 2-cyano-N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-[[(1S,2S)-2-[methyl-[2-[[4-(methylaminomethyl)cyclohexyl]methoxy]ethyl]amino]cyclohexyl]amino]benzenesulfonamide (CID 177357737) is 2-cyano-N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-[[(1S,2S)-2-[methyl-[2-[[4-(methylaminomethyl)cyclohexyl]methoxy]ethyl]amino]cyclohexyl]amino]benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-[[(1S,2S)-2-[methyl-[2-[[4-(methylaminomethyl)cyclohexyl]methoxy]ethyl]amino]cyclohexyl]amino]benzenesulfonamide?
The canonical SMILES for 2-cyano-N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-[[(1S,2S)-2-[methyl-[2-[[4-(methylaminomethyl)cyclohexyl]methoxy]ethyl]amino]cyclohexyl]amino]benzenesulfonamide is CNCC1CCC(COCCN(C)[C@H]2CCCC[C@@H]2Nc2ccc(S(=O)(=O)Nc3nc4ccc(OCC5CCCC5)cc4s3)c(C#N)c2)CC1.
What is the InChIKey of 2-cyano-N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-[[(1S,2S)-2-[methyl-[2-[[4-(methylaminomethyl)cyclohexyl]methoxy]ethyl]amino]cyclohexyl]amino]benzenesulfonamide?
The InChIKey is WUZYEMUSOPHVFW-RJDUROEWSA-N. The full InChI is InChI=1S/C38H54N6O4S2/c1-40-24-27-11-13-29(14-12-27)25-47-20-19-44(2)35-10-6-5-9-33(35)41-31-15-18-37(30(21-31)23-39)50(45,46)43-38-42-34-17-16-32(22-36(34)49-38)48-26-28-7-3-4-8-28/h15-18,21-22,27-29,33,35,40-41H,3-14,19-20,24-26H2,1-2H3,(H,42,43)/t27?,29?,33-,35-/m0/s1.
What are the key properties of 2-cyano-N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-[[(1S,2S)-2-[methyl-[2-[[4-(methylaminomethyl)cyclohexyl]methoxy]ethyl]amino]cyclohexyl]amino]benzenesulfonamide?
2-cyano-N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-[[(1S,2S)-2-[methyl-[2-[[4-(methylaminomethyl)cyclohexyl]methoxy]ethyl]amino]cyclohexyl]amino]benzenesulfonamide has a molecular weight of 723.02 g/mol, XLogP of 7.24, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-[[(1S,2S)-2-[methyl-[2-[[4-(methylaminomethyl)cyclohexyl]methoxy]ethyl]amino]cyclohexyl]amino]benzenesulfonamide is sourced from PubChem (CID 177357737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).