2-[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate

C17H27N3O7S — CID 70353112

IUPAC2-[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate
SMILESCC(C)(C)NCC(O)COc1ccc(NC(=O)CS(=O)CCO[N+](=O)[O-])cc1
InChIInChI=1S/C17H27N3O7S/c1-17(2,3)18-10-14(21)11-26-15-6-4-13(5-7-15)19-16(22)12-28(25)9-8-27-20(23)24/h4-7,14,18,21H,8-12H2,1-3H3,(H,19,22)
InChIKeyHAKXFSFSUBMEFA-UHFFFAOYSA-N
MW417.48 g/mol
LogP0.71
Rot. Bonds12

About 2-[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate

2-[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate (PubChem CID 70353112) has the molecular formula C17H27N3O7S and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate.

Molecular Properties

Compound Name2-[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate
PubChem CID70353112
Molecular FormulaC17H27N3O7S
Molecular Weight417.48 g/mol
Exact Mass417.16
IUPAC Name2-[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate
SMILESCC(C)(C)NCC(O)COc1ccc(NC(=O)CS(=O)CCO[N+](=O)[O-])cc1
InChIInChI=1S/C17H27N3O7S/c1-17(2,3)18-10-14(21)11-26-15-6-4-13(5-7-15)19-16(22)12-28(25)9-8-27-20(23)24/h4-7,14,18,21H,8-12H2,1-3H3,(H,19,22)
InChIKeyHAKXFSFSUBMEFA-UHFFFAOYSA-N
XLogP0.71
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 12848700
[4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-cyano-4-oxobutyl] nitrate;hydrochloride
CID 70395154
2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate
CID 70353310
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596
1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea
CID 129396086
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea
CID 129396089
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-N-ethylbenzamide
CID 129404987
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate?
The IUPAC name of 2-[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate (CID 70353112) is 2-[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate.
What is the SMILES notation for 2-[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate?
The canonical SMILES for 2-[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate is CC(C)(C)NCC(O)COc1ccc(NC(=O)CS(=O)CCO[N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate?
The InChIKey is HAKXFSFSUBMEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O7S/c1-17(2,3)18-10-14(21)11-26-15-6-4-13(5-7-15)19-16(22)12-28(25)9-8-27-20(23)24/h4-7,14,18,21H,8-12H2,1-3H3,(H,19,22).
What are the key properties of 2-[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate?
2-[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate has a molecular weight of 417.48 g/mol, XLogP of 0.71, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate is sourced from PubChem (CID 70353112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).