tert-butyl N-[4-[4-(4-hydroxybutoxy)butoxy]butyl]carbamate;tert-butyl N-[4-(4-pentoxybutoxy)butyl]carbamate;4-methylbenzenesulfonyl chloride

C42H79ClN2O11S — CID 163452514

IUPACtert-butyl N-[4-[4-(4-hydroxybutoxy)butoxy]butyl]carbamate;tert-butyl N-[4-(4-pentoxybutoxy)butyl]carbamate;4-methylbenzenesulfonyl chloride
SMILESCC(C)(C)OC(=O)NCCCCOCCCCOCCCCO.CCCCCOCCCCOCCCCNC(=O)OC(C)(C)C.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C18H37NO4.C17H35NO5.C7H7ClO2S/c1-5-6-8-13-21-15-10-11-16-22-14-9-7-12-19-17(20)23-18(2,3)4;1-17(2,3)23-16(20)18-10-4-6-12-21-14-8-9-15-22-13-7-5-11-19;1-6-2-4-7(5-3-6)11(8,9)10/h5-16H2,1-4H3,(H,19,20);19H,4-15H2,1-3H3,(H,18,20);2-5H,1H3
InChIKeyBHTKCMPJZXBDEQ-UHFFFAOYSA-N
MW855.62 g/mol
LogP9.09
Rot. Bonds29

About tert-butyl N-[4-[4-(4-hydroxybutoxy)butoxy]butyl]carbamate;tert-butyl N-[4-(4-pentoxybutoxy)butyl]carbamate;4-methylbenzenesulfonyl chloride

tert-butyl N-[4-[4-(4-hydroxybutoxy)butoxy]butyl]carbamate;tert-butyl N-[4-(4-pentoxybutoxy)butyl]carbamate;4-methylbenzenesulfonyl chloride (PubChem CID 163452514) has the molecular formula C42H79ClN2O11S and a molecular weight of 855.62 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(4-hydroxybutoxy)butoxy]butyl]carbamate;tert-butyl N-[4-(4-pentoxybutoxy)butyl]carbamate;4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(4-hydroxybutoxy)butoxy]butyl]carbamate;tert-butyl N-[4-(4-pentoxybutoxy)butyl]carbamate;4-methylbenzenesulfonyl chloride
PubChem CID163452514
Molecular FormulaC42H79ClN2O11S
Molecular Weight855.62 g/mol
Exact Mass854.51
IUPAC Nametert-butyl N-[4-[4-(4-hydroxybutoxy)butoxy]butyl]carbamate;tert-butyl N-[4-(4-pentoxybutoxy)butyl]carbamate;4-methylbenzenesulfonyl chloride
SMILESCC(C)(C)OC(=O)NCCCCOCCCCOCCCCO.CCCCCOCCCCOCCCCNC(=O)OC(C)(C)C.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C18H37NO4.C17H35NO5.C7H7ClO2S/c1-5-6-8-13-21-15-10-11-16-22-14-9-7-12-19-17(20)23-18(2,3)4;1-17(2,3)23-16(20)18-10-4-6-12-21-14-8-9-15-22-13-7-5-11-19;1-6-2-4-7(5-3-6)11(8,9)10/h5-16H2,1-4H3,(H,19,20);19H,4-15H2,1-3H3,(H,18,20);2-5H,1H3
InChIKeyBHTKCMPJZXBDEQ-UHFFFAOYSA-N
XLogP9.09
TPSA167.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.62
LogP ≤ 59.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene
CID 145267915
tert-butyl N-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]carbamate;4-methylbenzenesulfonyl chloride;2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 160640562
tert-butyl 2-(4-hydroxybutoxy)acetate;tert-butyl 2-pentoxyacetate;methane;4-methylbenzenesulfonyl chloride;methyl 4-hydroxybenzoate;methyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butoxy]benzoate;methyl 4-[4-(2-oxopropoxy)butoxy]benzoate;2,2,2-trifluoroacetaldehyde
CID 159462459
tert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride
CID 161277475
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate
CID 139356835
tert-butyl N-[4-(hydroxymethoxy)butyl]carbamate
CID 87889000
tert-butyl N-nonylcarbamate;ethane
CID 168941348
2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate
CID 10050493
N-(3-butoxypropyl)-2-(4-methylphenyl)sulfonylacetamide
CID 17309477

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(4-hydroxybutoxy)butoxy]butyl]carbamate;tert-butyl N-[4-(4-pentoxybutoxy)butyl]carbamate;4-methylbenzenesulfonyl chloride?
The IUPAC name of tert-butyl N-[4-[4-(4-hydroxybutoxy)butoxy]butyl]carbamate;tert-butyl N-[4-(4-pentoxybutoxy)butyl]carbamate;4-methylbenzenesulfonyl chloride (CID 163452514) is tert-butyl N-[4-[4-(4-hydroxybutoxy)butoxy]butyl]carbamate;tert-butyl N-[4-(4-pentoxybutoxy)butyl]carbamate;4-methylbenzenesulfonyl chloride.
What is the SMILES notation for tert-butyl N-[4-[4-(4-hydroxybutoxy)butoxy]butyl]carbamate;tert-butyl N-[4-(4-pentoxybutoxy)butyl]carbamate;4-methylbenzenesulfonyl chloride?
The canonical SMILES for tert-butyl N-[4-[4-(4-hydroxybutoxy)butoxy]butyl]carbamate;tert-butyl N-[4-(4-pentoxybutoxy)butyl]carbamate;4-methylbenzenesulfonyl chloride is CC(C)(C)OC(=O)NCCCCOCCCCOCCCCO.CCCCCOCCCCOCCCCNC(=O)OC(C)(C)C.Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of tert-butyl N-[4-[4-(4-hydroxybutoxy)butoxy]butyl]carbamate;tert-butyl N-[4-(4-pentoxybutoxy)butyl]carbamate;4-methylbenzenesulfonyl chloride?
The InChIKey is BHTKCMPJZXBDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO4.C17H35NO5.C7H7ClO2S/c1-5-6-8-13-21-15-10-11-16-22-14-9-7-12-19-17(20)23-18(2,3)4;1-17(2,3)23-16(20)18-10-4-6-12-21-14-8-9-15-22-13-7-5-11-19;1-6-2-4-7(5-3-6)11(8,9)10/h5-16H2,1-4H3,(H,19,20);19H,4-15H2,1-3H3,(H,18,20);2-5H,1H3.
What are the key properties of tert-butyl N-[4-[4-(4-hydroxybutoxy)butoxy]butyl]carbamate;tert-butyl N-[4-(4-pentoxybutoxy)butyl]carbamate;4-methylbenzenesulfonyl chloride?
tert-butyl N-[4-[4-(4-hydroxybutoxy)butoxy]butyl]carbamate;tert-butyl N-[4-(4-pentoxybutoxy)butyl]carbamate;4-methylbenzenesulfonyl chloride has a molecular weight of 855.62 g/mol, XLogP of 9.09, 29 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(4-hydroxybutoxy)butoxy]butyl]carbamate;tert-butyl N-[4-(4-pentoxybutoxy)butyl]carbamate;4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 163452514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).