N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1-benzothiophene-2-sulfonamide

C27H31N5O4S3 — CID 86342436

IUPACN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1-benzothiophene-2-sulfonamide
SMILESO=[N+]([O-])c1ccc2sc(S(=O)(=O)NC3CCC(CCN4CCN(c5nsc6ccccc56)CC4)CC3)cc2c1
InChIInChI=1S/C27H31N5O4S3/c33-32(34)22-9-10-24-20(17-22)18-26(37-24)39(35,36)29-21-7-5-19(6-8-21)11-12-30-13-15-31(16-14-30)27-23-3-1-2-4-25(23)38-28-27/h1-4,9-10,17-19,21,29H,5-8,11-16H2
InChIKeySPBIQVBLOPVLFL-UHFFFAOYSA-N
MW585.78 g/mol
LogP5.47
Rot. Bonds8

About N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1-benzothiophene-2-sulfonamide

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1-benzothiophene-2-sulfonamide (PubChem CID 86342436) has the molecular formula C27H31N5O4S3 and a molecular weight of 585.78 g/mol. Its IUPAC name is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1-benzothiophene-2-sulfonamide
PubChem CID86342436
Molecular FormulaC27H31N5O4S3
Molecular Weight585.78 g/mol
Exact Mass585.15
IUPAC NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1-benzothiophene-2-sulfonamide
SMILESO=[N+]([O-])c1ccc2sc(S(=O)(=O)NC3CCC(CCN4CCN(c5nsc6ccccc56)CC4)CC3)cc2c1
InChIInChI=1S/C27H31N5O4S3/c33-32(34)22-9-10-24-20(17-22)18-26(37-24)39(35,36)29-21-7-5-19(6-8-21)11-12-30-13-15-31(16-14-30)27-23-3-1-2-4-25(23)38-28-27/h1-4,9-10,17-19,21,29H,5-8,11-16H2
InChIKeySPBIQVBLOPVLFL-UHFFFAOYSA-N
XLogP5.47
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.78
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1-benzothiophene-2-sulfonamide (CID 86342436) is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1-benzothiophene-2-sulfonamide is O=[N+]([O-])c1ccc2sc(S(=O)(=O)NC3CCC(CCN4CCN(c5nsc6ccccc56)CC4)CC3)cc2c1.
What is the InChIKey of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1-benzothiophene-2-sulfonamide?
The InChIKey is SPBIQVBLOPVLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S3/c33-32(34)22-9-10-24-20(17-22)18-26(37-24)39(35,36)29-21-7-5-19(6-8-21)11-12-30-13-15-31(16-14-30)27-23-3-1-2-4-25(23)38-28-27/h1-4,9-10,17-19,21,29H,5-8,11-16H2.
What are the key properties of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1-benzothiophene-2-sulfonamide?
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1-benzothiophene-2-sulfonamide has a molecular weight of 585.78 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 86342436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).