N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide

C26H34N4O2S2 — CID 72699690

IUPACN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCC(CCN3CCN(c4nsc5ccccc45)CC3)CC2)cc1
InChIInChI=1S/C26H34N4O2S2/c1-20-6-12-23(13-7-20)34(31,32)28-22-10-8-21(9-11-22)14-15-29-16-18-30(19-17-29)26-24-4-2-3-5-25(24)33-27-26/h2-7,12-13,21-22,28H,8-11,14-19H2,1H3
InChIKeySOMWRASUKKDBSH-UHFFFAOYSA-N
MW498.72 g/mol
LogP4.65
Rot. Bonds7

About N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide (PubChem CID 72699690) has the molecular formula C26H34N4O2S2 and a molecular weight of 498.72 g/mol. Its IUPAC name is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide
PubChem CID72699690
Molecular FormulaC26H34N4O2S2
Molecular Weight498.72 g/mol
Exact Mass498.21
IUPAC NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCC(CCN3CCN(c4nsc5ccccc45)CC3)CC2)cc1
InChIInChI=1S/C26H34N4O2S2/c1-20-6-12-23(13-7-20)34(31,32)28-22-10-8-21(9-11-22)14-15-29-16-18-30(19-17-29)26-24-4-2-3-5-25(24)33-27-26/h2-7,12-13,21-22,28H,8-11,14-19H2,1H3
InChIKeySOMWRASUKKDBSH-UHFFFAOYSA-N
XLogP4.65
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.72
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide
CID 56944564
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide
CID 56944565
N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]naphthalene-2-sulfonamide
CID 66801229
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
CID 72699528
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide
CID 72699532
3-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 72699692
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 72700473
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]cyclohexanecarboxamide
CID 72700476
ethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 86341962
trans-1-(4-(2-(4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)cyclohexyl)-3-phenylurea
CID 86341996
3-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-methyl-1-phenylurea
CID 86342094
1-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-benzylurea
CID 86342098

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide (CID 72699690) is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCC(CCN3CCN(c4nsc5ccccc45)CC3)CC2)cc1.
What is the InChIKey of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide?
The InChIKey is SOMWRASUKKDBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S2/c1-20-6-12-23(13-7-20)34(31,32)28-22-10-8-21(9-11-22)14-15-29-16-18-30(19-17-29)26-24-4-2-3-5-25(24)33-27-26/h2-7,12-13,21-22,28H,8-11,14-19H2,1H3.
What are the key properties of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide?
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide has a molecular weight of 498.72 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 72699690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).