N-[2-[[(2R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-cyclohexyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

C35H47N3O9S — CID 23760455

IUPACN-[2-[[(2R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-cyclohexyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@H]2C[C@@H](C3CCCCC3)C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O2)cc1
InChIInChI=1S/C35H47N3O9S/c1-43-29-8-10-30(11-9-29)48(41,42)38(17-19-39)18-20-44-34-23-28(27-5-3-2-4-6-27)22-33(47-34)35(40)37-15-13-36(14-16-37)24-26-7-12-31-32(21-26)46-25-45-31/h7-12,21-22,27-28,34,39H,2-6,13-20,23-25H2,1H3/t28-,34+/m0/s1
InChIKeyBCACIRKTOALJAZ-IPZQJPLYSA-N
MW685.84 g/mol
LogP3.59
Rot. Bonds13

About N-[2-[[(2R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-cyclohexyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

N-[2-[[(2R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-cyclohexyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (PubChem CID 23760455) has the molecular formula C35H47N3O9S and a molecular weight of 685.84 g/mol. Its IUPAC name is N-[2-[[(2R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-cyclohexyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[(2R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-cyclohexyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
PubChem CID23760455
Molecular FormulaC35H47N3O9S
Molecular Weight685.84 g/mol
Exact Mass685.30
IUPAC NameN-[2-[[(2R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-cyclohexyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@H]2C[C@@H](C3CCCCC3)C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O2)cc1
InChIInChI=1S/C35H47N3O9S/c1-43-29-8-10-30(11-9-29)48(41,42)38(17-19-39)18-20-44-34-23-28(27-5-3-2-4-6-27)22-33(47-34)35(40)37-15-13-36(14-16-37)24-26-7-12-31-32(21-26)46-25-45-31/h7-12,21-22,27-28,34,39H,2-6,13-20,23-25H2,1H3/t28-,34+/m0/s1
InChIKeyBCACIRKTOALJAZ-IPZQJPLYSA-N
XLogP3.59
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.84
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[2-[[(2R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-cyclohexyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide with MolForge

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Related Compounds

N-[2-[[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-phenyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 6667070
(2R,4S)-4-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23760456
(2S,4R)-4-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23930781
N-[2-[[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 23902986
N-[2-[[(2R,4R)-6-(aziridine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 23902624
(2R,4S)-4-cyclohexyl-N-cyclopropyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902639
(2S,4R)-N,4-dicyclopentyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23958543
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 6670658
methyl 4-[(2S,4S)-6-(4-benzylpiperazine-1-carbonyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 23875095
N-[2-[[(2S,4S)-4-(4-bromophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 23789482
N-(2-hydroxyethyl)-N-[2-[[(2R,4R)-4-(4-iodophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-4-methoxybenzenesulfonamide
CID 23986343
N-[2-[[(2S,4S)-4-(4-ethynylphenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 23760538

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-cyclohexyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[[(2R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-cyclohexyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (CID 23760455) is N-[2-[[(2R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-cyclohexyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[[(2R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-cyclohexyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[[(2R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-cyclohexyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@H]2C[C@@H](C3CCCCC3)C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O2)cc1.
What is the InChIKey of N-[2-[[(2R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-cyclohexyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
The InChIKey is BCACIRKTOALJAZ-IPZQJPLYSA-N. The full InChI is InChI=1S/C35H47N3O9S/c1-43-29-8-10-30(11-9-29)48(41,42)38(17-19-39)18-20-44-34-23-28(27-5-3-2-4-6-27)22-33(47-34)35(40)37-15-13-36(14-16-37)24-26-7-12-31-32(21-26)46-25-45-31/h7-12,21-22,27-28,34,39H,2-6,13-20,23-25H2,1H3/t28-,34+/m0/s1.
What are the key properties of N-[2-[[(2R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-cyclohexyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
N-[2-[[(2R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-cyclohexyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide has a molecular weight of 685.84 g/mol, XLogP of 3.59, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-cyclohexyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 23760455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).