2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol

C40H58IN3O4S — CID 143672432

IUPAC2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)CS(=O)(=O)c1ccc(N(C)C)cc1Cc1ccc(OCc2ccc(CN3CCN(CCI)CC3)cc2)cc1
InChIInChI=1S/C40H58IN3O4S/c1-5-7-19-40(31-45,20-8-6-2)32-49(46,47)39-18-15-37(42(3)4)28-36(39)27-33-13-16-38(17-14-33)48-30-35-11-9-34(10-12-35)29-44-25-23-43(22-21-41)24-26-44/h9-18,28,45H,5-8,19-27,29-32H2,1-4H3
InChIKeyVLNLIMQUHWJCQA-UHFFFAOYSA-N
MW803.89 g/mol
LogP7.61
Rot. Bonds20

About 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol

2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol (PubChem CID 143672432) has the molecular formula C40H58IN3O4S and a molecular weight of 803.89 g/mol. Its IUPAC name is 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol.

Molecular Properties

Compound Name2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol
PubChem CID143672432
Molecular FormulaC40H58IN3O4S
Molecular Weight803.89 g/mol
Exact Mass803.32
IUPAC Name2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)CS(=O)(=O)c1ccc(N(C)C)cc1Cc1ccc(OCc2ccc(CN3CCN(CCI)CC3)cc2)cc1
InChIInChI=1S/C40H58IN3O4S/c1-5-7-19-40(31-45,20-8-6-2)32-49(46,47)39-18-15-37(42(3)4)28-36(39)27-33-13-16-38(17-14-33)48-30-35-11-9-34(10-12-35)29-44-25-23-43(22-21-41)24-26-44/h9-18,28,45H,5-8,19-27,29-32H2,1-4H3
InChIKeyVLNLIMQUHWJCQA-UHFFFAOYSA-N
XLogP7.61
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.89
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol with MolForge

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Related Compounds

4-(dimethylamino)-N-[5-(hydroxymethyl)nonan-5-yl]-2-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 54490927
ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal
CID 142219552
4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
CID 20795311
2-[1-methyl-4-[(4-phenylmethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45220474
1-methyl-4-[(4-pentoxyphenyl)methyl]piperazine
CID 112798089
N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline
CID 118954533
4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]benzoic acid
CID 10244950
1-[(4-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 2881274
2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol
CID 10670491
(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[4-(dimethylamino)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 53361026
1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 112798075
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea
CID 55704765

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol?
The IUPAC name of 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol (CID 143672432) is 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol.
What is the SMILES notation for 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol?
The canonical SMILES for 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol is CCCCC(CO)(CCCC)CS(=O)(=O)c1ccc(N(C)C)cc1Cc1ccc(OCc2ccc(CN3CCN(CCI)CC3)cc2)cc1.
What is the InChIKey of 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol?
The InChIKey is VLNLIMQUHWJCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58IN3O4S/c1-5-7-19-40(31-45,20-8-6-2)32-49(46,47)39-18-15-37(42(3)4)28-36(39)27-33-13-16-38(17-14-33)48-30-35-11-9-34(10-12-35)29-44-25-23-43(22-21-41)24-26-44/h9-18,28,45H,5-8,19-27,29-32H2,1-4H3.
What are the key properties of 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol?
2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol has a molecular weight of 803.89 g/mol, XLogP of 7.61, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol is sourced from PubChem (CID 143672432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).