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

C28H34N4O3S3 — CID 86342437

IUPACN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxy-1-benzothiophene-2-sulfonamide
SMILESCOc1ccc2sc(S(=O)(=O)NC3CCC(CCN4CCN(c5nsc6ccccc56)CC4)CC3)cc2c1
InChIInChI=1S/C28H34N4O3S3/c1-35-23-10-11-25-21(18-23)19-27(36-25)38(33,34)30-22-8-6-20(7-9-22)12-13-31-14-16-32(17-15-31)28-24-4-2-3-5-26(24)37-29-28/h2-5,10-11,18-20,22,30H,6-9,12-17H2,1H3
InChIKeyHYUZMDKRIBTARX-UHFFFAOYSA-N
MW570.81 g/mol
LogP5.57
Rot. Bonds8

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

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxy-1-benzothiophene-2-sulfonamide (PubChem CID 86342437) has the molecular formula C28H34N4O3S3 and a molecular weight of 570.81 g/mol. Its IUPAC name is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxy-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxy-1-benzothiophene-2-sulfonamide
PubChem CID86342437
Molecular FormulaC28H34N4O3S3
Molecular Weight570.81 g/mol
Exact Mass570.18
IUPAC NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxy-1-benzothiophene-2-sulfonamide
SMILESCOc1ccc2sc(S(=O)(=O)NC3CCC(CCN4CCN(c5nsc6ccccc56)CC4)CC3)cc2c1
InChIInChI=1S/C28H34N4O3S3/c1-35-23-10-11-25-21(18-23)19-27(36-25)38(33,34)30-22-8-6-20(7-9-22)12-13-31-14-16-32(17-15-31)28-24-4-2-3-5-26(24)37-29-28/h2-5,10-11,18-20,22,30H,6-9,12-17H2,1H3
InChIKeyHYUZMDKRIBTARX-UHFFFAOYSA-N
XLogP5.57
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-methoxy-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxy-1-benzothiophene-2-sulfonamide (CID 86342437) is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxy-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-methoxy-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxy-1-benzothiophene-2-sulfonamide is COc1ccc2sc(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-methoxy-1-benzothiophene-2-sulfonamide?
The InChIKey is HYUZMDKRIBTARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S3/c1-35-23-10-11-25-21(18-23)19-27(36-25)38(33,34)30-22-8-6-20(7-9-22)12-13-31-14-16-32(17-15-31)28-24-4-2-3-5-26(24)37-29-28/h2-5,10-11,18-20,22,30H,6-9,12-17H2,1H3.
What are the key properties of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxy-1-benzothiophene-2-sulfonamide?
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxy-1-benzothiophene-2-sulfonamide has a molecular weight of 570.81 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxy-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 86342437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).