(E)-2-chlorobut-2-ene;N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide;ethenamine

C27H29Cl2FN4O3S — CID 144620958

IUPAC(E)-2-chlorobut-2-ene;N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide;ethenamine
SMILESC/C=C(\C)Cl.C=CN.O=C(Nc1ccc(Cl)c(-c2cc(F)ccn2)c1)c1ccc(N2CCOCS2=O)cc1
InChIInChI=1S/C21H17ClFN3O3S.C4H7Cl.C2H5N/c22-19-6-3-16(12-18(19)20-11-15(23)7-8-24-20)25-21(27)14-1-4-17(5-2-14)26-9-10-29-13-30(26)28;1-3-4(2)5;1-2-3/h1-8,11-12H,9-10,13H2,(H,25,27);3H,1-2H3;2H,1,3H2/b;4-3+;
InChIKeyKTEQNPJHTBIQQT-ITDJAWRYSA-N
MW579.53 g/mol
LogP6.49
Rot. Bonds4

About (E)-2-chlorobut-2-ene;N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide;ethenamine

(E)-2-chlorobut-2-ene;N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide;ethenamine (PubChem CID 144620958) has the molecular formula C27H29Cl2FN4O3S and a molecular weight of 579.53 g/mol. Its IUPAC name is (E)-2-chlorobut-2-ene;N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide;ethenamine.

Molecular Properties

Compound Name(E)-2-chlorobut-2-ene;N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide;ethenamine
PubChem CID144620958
Molecular FormulaC27H29Cl2FN4O3S
Molecular Weight579.53 g/mol
Exact Mass578.13
IUPAC Name(E)-2-chlorobut-2-ene;N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide;ethenamine
SMILESC/C=C(\C)Cl.C=CN.O=C(Nc1ccc(Cl)c(-c2cc(F)ccn2)c1)c1ccc(N2CCOCS2=O)cc1
InChIInChI=1S/C21H17ClFN3O3S.C4H7Cl.C2H5N/c22-19-6-3-16(12-18(19)20-11-15(23)7-8-24-20)25-21(27)14-1-4-17(5-2-14)26-9-10-29-13-30(26)28;1-3-4(2)5;1-2-3/h1-8,11-12H,9-10,13H2,(H,25,27);3H,1-2H3;2H,1,3H2/b;4-3+;
InChIKeyKTEQNPJHTBIQQT-ITDJAWRYSA-N
XLogP6.49
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.53
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine
CID 144621315
N-[4-chloro-3-(3-morpholin-4-yl-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide
CID 144621930
N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide
CID 118463038
N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane
CID 144621624
N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylbenzamide;formaldehyde;methanol;4-methylmorpholine
CID 143831215
N-[4-chloro-3-(4-methyl-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 118462952
N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide
CID 144620837
N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621769
N-[4-chloro-3-(4-chloro-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
CID 118463175
N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621649
N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1-oxothiazinan-2-yl)benzamide
CID 144621872
N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
CID 90130452

Frequently Asked Questions

What is the IUPAC name of (E)-2-chlorobut-2-ene;N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide;ethenamine?
The IUPAC name of (E)-2-chlorobut-2-ene;N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide;ethenamine (CID 144620958) is (E)-2-chlorobut-2-ene;N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide;ethenamine.
What is the SMILES notation for (E)-2-chlorobut-2-ene;N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide;ethenamine?
The canonical SMILES for (E)-2-chlorobut-2-ene;N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide;ethenamine is C/C=C(\C)Cl.C=CN.O=C(Nc1ccc(Cl)c(-c2cc(F)ccn2)c1)c1ccc(N2CCOCS2=O)cc1.
What is the InChIKey of (E)-2-chlorobut-2-ene;N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide;ethenamine?
The InChIKey is KTEQNPJHTBIQQT-ITDJAWRYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3S.C4H7Cl.C2H5N/c22-19-6-3-16(12-18(19)20-11-15(23)7-8-24-20)25-21(27)14-1-4-17(5-2-14)26-9-10-29-13-30(26)28;1-3-4(2)5;1-2-3/h1-8,11-12H,9-10,13H2,(H,25,27);3H,1-2H3;2H,1,3H2/b;4-3+;.
What are the key properties of (E)-2-chlorobut-2-ene;N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide;ethenamine?
(E)-2-chlorobut-2-ene;N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide;ethenamine has a molecular weight of 579.53 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chlorobut-2-ene;N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide;ethenamine is sourced from PubChem (CID 144620958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).