N-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-2-fluoro-4-(1,3,4-oxathiazinan-4-yl)benzamide;(E)-2-chlorobut-2-ene;methoxyethane

C31H36Cl2FN3O4S — CID 144621851

IUPACN-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-2-fluoro-4-(1,3,4-oxathiazinan-4-yl)benzamide;(E)-2-chlorobut-2-ene;methoxyethane
SMILESC/C=C(\C)Cl.CCOC.Cc1ccc(NC(=O)c2ccc(N3CCOCS3)cc2F)cc1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H21ClFN3O3S.C4H7Cl.C3H8O/c1-15-5-6-18(12-22(15)28-23(30)16-3-2-4-17(25)11-16)27-24(31)20-8-7-19(13-21(20)26)29-9-10-32-14-33-29;1-3-4(2)5;1-3-4-2/h2-8,11-13H,9-10,14H2,1H3,(H,27,31)(H,28,30);3H,1-2H3;3H2,1-2H3/b;4-3+;
InChIKeyQGLSAXGSYPPGPC-ITDJAWRYSA-N
MW636.62 g/mol
LogP8.54
Rot. Bonds6

About N-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-2-fluoro-4-(1,3,4-oxathiazinan-4-yl)benzamide;(E)-2-chlorobut-2-ene;methoxyethane

N-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-2-fluoro-4-(1,3,4-oxathiazinan-4-yl)benzamide;(E)-2-chlorobut-2-ene;methoxyethane (PubChem CID 144621851) has the molecular formula C31H36Cl2FN3O4S and a molecular weight of 636.62 g/mol. Its IUPAC name is N-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-2-fluoro-4-(1,3,4-oxathiazinan-4-yl)benzamide;(E)-2-chlorobut-2-ene;methoxyethane.

Molecular Properties

Compound NameN-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-2-fluoro-4-(1,3,4-oxathiazinan-4-yl)benzamide;(E)-2-chlorobut-2-ene;methoxyethane
PubChem CID144621851
Molecular FormulaC31H36Cl2FN3O4S
Molecular Weight636.62 g/mol
Exact Mass635.18
IUPAC NameN-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-2-fluoro-4-(1,3,4-oxathiazinan-4-yl)benzamide;(E)-2-chlorobut-2-ene;methoxyethane
SMILESC/C=C(\C)Cl.CCOC.Cc1ccc(NC(=O)c2ccc(N3CCOCS3)cc2F)cc1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H21ClFN3O3S.C4H7Cl.C3H8O/c1-15-5-6-18(12-22(15)28-23(30)16-3-2-4-17(25)11-16)27-24(31)20-8-7-19(13-21(20)26)29-9-10-32-14-33-29;1-3-4(2)5;1-3-4-2/h2-8,11-13H,9-10,14H2,1H3,(H,27,31)(H,28,30);3H,1-2H3;3H2,1-2H3/b;4-3+;
InChIKeyQGLSAXGSYPPGPC-ITDJAWRYSA-N
XLogP8.54
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.62
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
CID 90130519
N-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane
CID 144621965
N-[3-[(4-chloro-2-fluorobenzoyl)amino]-4-methoxyphenyl]-3-fluoro-4-methylbenzamide
CID 52701788
N-(3-benzamido-4-chlorophenyl)-2-chloro-4-(1,1-dioxothiazinan-2-yl)benzamide;N-(3-benzamido-4-chlorophenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide;N-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide;N-[2-chloro-5-[[4-(1,1-dioxothiazinan-2-yl)benzoyl]amino]phenyl]pyridine-3-carboxamide
CID 159030255
N-(4-amino-2-methyl-5-morpholin-4-ylphenyl)-3-chlorobenzamide
CID 91676215
N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
CID 90130329
3-chloro-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]benzamide
CID 46485899
2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-pyrrolidin-1-ylbenzamide
CID 148620198
N-[5-[(4-chloro-2-methylbenzoyl)amino]-2-methylphenyl]-3,4-dimethoxybenzamide
CID 54539819
3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide
CID 118466518
N-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 11327642
N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide
CID 152523189

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-2-fluoro-4-(1,3,4-oxathiazinan-4-yl)benzamide;(E)-2-chlorobut-2-ene;methoxyethane?
The IUPAC name of N-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-2-fluoro-4-(1,3,4-oxathiazinan-4-yl)benzamide;(E)-2-chlorobut-2-ene;methoxyethane (CID 144621851) is N-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-2-fluoro-4-(1,3,4-oxathiazinan-4-yl)benzamide;(E)-2-chlorobut-2-ene;methoxyethane.
What is the SMILES notation for N-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-2-fluoro-4-(1,3,4-oxathiazinan-4-yl)benzamide;(E)-2-chlorobut-2-ene;methoxyethane?
The canonical SMILES for N-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-2-fluoro-4-(1,3,4-oxathiazinan-4-yl)benzamide;(E)-2-chlorobut-2-ene;methoxyethane is C/C=C(\C)Cl.CCOC.Cc1ccc(NC(=O)c2ccc(N3CCOCS3)cc2F)cc1NC(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-2-fluoro-4-(1,3,4-oxathiazinan-4-yl)benzamide;(E)-2-chlorobut-2-ene;methoxyethane?
The InChIKey is QGLSAXGSYPPGPC-ITDJAWRYSA-N. The full InChI is InChI=1S/C24H21ClFN3O3S.C4H7Cl.C3H8O/c1-15-5-6-18(12-22(15)28-23(30)16-3-2-4-17(25)11-16)27-24(31)20-8-7-19(13-21(20)26)29-9-10-32-14-33-29;1-3-4(2)5;1-3-4-2/h2-8,11-13H,9-10,14H2,1H3,(H,27,31)(H,28,30);3H,1-2H3;3H2,1-2H3/b;4-3+;.
What are the key properties of N-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-2-fluoro-4-(1,3,4-oxathiazinan-4-yl)benzamide;(E)-2-chlorobut-2-ene;methoxyethane?
N-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-2-fluoro-4-(1,3,4-oxathiazinan-4-yl)benzamide;(E)-2-chlorobut-2-ene;methoxyethane has a molecular weight of 636.62 g/mol, XLogP of 8.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-2-fluoro-4-(1,3,4-oxathiazinan-4-yl)benzamide;(E)-2-chlorobut-2-ene;methoxyethane is sourced from PubChem (CID 144621851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).