N-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide

C27H36N4O4S2 — CID 58098087

IUPACN-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NC[C@@H]2CCCC[C@@H]2CN2CCN(c3nsc4ccccc34)CC2)c1
InChIInChI=1S/C27H36N4O4S2/c1-34-22-11-12-24(35-2)26(17-22)37(32,33)28-18-20-7-3-4-8-21(20)19-30-13-15-31(16-14-30)27-23-9-5-6-10-25(23)36-29-27/h5-6,9-12,17,20-21,28H,3-4,7-8,13-16,18-19H2,1-2H3/t20-,21+/m0/s1
InChIKeyZRYUWGURKFDABB-LEWJYISDSA-N
MW544.74 g/mol
LogP4.22
Rot. Bonds9

About N-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide

N-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 58098087) has the molecular formula C27H36N4O4S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is N-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID58098087
Molecular FormulaC27H36N4O4S2
Molecular Weight544.74 g/mol
Exact Mass544.22
IUPAC NameN-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NC[C@@H]2CCCC[C@@H]2CN2CCN(c3nsc4ccccc34)CC2)c1
InChIInChI=1S/C27H36N4O4S2/c1-34-22-11-12-24(35-2)26(17-22)37(32,33)28-18-20-7-3-4-8-21(20)19-30-13-15-31(16-14-30)27-23-9-5-6-10-25(23)36-29-27/h5-6,9-12,17,20-21,28H,3-4,7-8,13-16,18-19H2,1-2H3/t20-,21+/m0/s1
InChIKeyZRYUWGURKFDABB-LEWJYISDSA-N
XLogP4.22
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide (CID 58098087) is N-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NC[C@@H]2CCCC[C@@H]2CN2CCN(c3nsc4ccccc34)CC2)c1.
What is the InChIKey of N-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is ZRYUWGURKFDABB-LEWJYISDSA-N. The full InChI is InChI=1S/C27H36N4O4S2/c1-34-22-11-12-24(35-2)26(17-22)37(32,33)28-18-20-7-3-4-8-21(20)19-30-13-15-31(16-14-30)27-23-9-5-6-10-25(23)36-29-27/h5-6,9-12,17,20-21,28H,3-4,7-8,13-16,18-19H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of N-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide?
N-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 544.74 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 58098087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).