3-chlorobenzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;2-chloroprop-1-ene;1-ethoxypropane

C32H39Cl4N3O4S — CID 144621950

IUPAC3-chlorobenzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;2-chloroprop-1-ene;1-ethoxypropane
SMILESC=C(C)Cl.CCCOCC.CNc1cc(NC(=O)c2ccc(N3CCOCS3)cc2Cl)ccc1Cl.O=Cc1cccc(Cl)c1
InChIInChI=1S/C17H17Cl2N3O2S.C7H5ClO.C5H12O.C3H5Cl/c1-20-16-8-11(2-5-14(16)18)21-17(23)13-4-3-12(9-15(13)19)22-6-7-24-10-25-22;8-7-3-1-2-6(4-7)5-9;1-3-5-6-4-2;1-3(2)4/h2-5,8-9,20H,6-7,10H2,1H3,(H,21,23);1-5H;3-5H2,1-2H3;1H2,2H3
InChIKeyCTZYQBSERZQXAB-UHFFFAOYSA-N
MW703.56 g/mol
LogP10.07
Rot. Bonds8

About 3-chlorobenzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;2-chloroprop-1-ene;1-ethoxypropane

3-chlorobenzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;2-chloroprop-1-ene;1-ethoxypropane (PubChem CID 144621950) has the molecular formula C32H39Cl4N3O4S and a molecular weight of 703.56 g/mol. Its IUPAC name is 3-chlorobenzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;2-chloroprop-1-ene;1-ethoxypropane.

Molecular Properties

Compound Name3-chlorobenzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;2-chloroprop-1-ene;1-ethoxypropane
PubChem CID144621950
Molecular FormulaC32H39Cl4N3O4S
Molecular Weight703.56 g/mol
Exact Mass701.14
IUPAC Name3-chlorobenzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;2-chloroprop-1-ene;1-ethoxypropane
SMILESC=C(C)Cl.CCCOCC.CNc1cc(NC(=O)c2ccc(N3CCOCS3)cc2Cl)ccc1Cl.O=Cc1cccc(Cl)c1
InChIInChI=1S/C17H17Cl2N3O2S.C7H5ClO.C5H12O.C3H5Cl/c1-20-16-8-11(2-5-14(16)18)21-17(23)13-4-3-12(9-15(13)19)22-6-7-24-10-25-22;8-7-3-1-2-6(4-7)5-9;1-3-5-6-4-2;1-3(2)4/h2-5,8-9,20H,6-7,10H2,1H3,(H,21,23);1-5H;3-5H2,1-2H3;1H2,2H3
InChIKeyCTZYQBSERZQXAB-UHFFFAOYSA-N
XLogP10.07
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.56
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzaldehyde;N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;(3E)-3-chloro-N-methylhexa-1,3,5-trien-2-amine;ethane;prop-1-ene
CID 144621280
benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane
CID 144621200
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
3-chlorobenzaldehyde;2-chloro-N-[4-methyl-3-(methylamino)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;ethane
CID 144621152
2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-pyrrolidin-1-ylbenzamide
CID 148620198
2-chloro-N-[4-chloro-3-[(2-chlorobenzoyl)amino]phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
CID 90117967
N-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide
CID 144621016
N-(3-benzoyl-4-morpholin-4-ylphenyl)-2,4-dichlorobenzamide
CID 2953562
2,5-dichloro-N-(3-morpholin-4-ylphenyl)benzamide
CID 55952430
2-chloro-4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-propylbenzamide
CID 60576616
N-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane
CID 144621965
2-chloro-N-(4-chloro-3-methylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
CID 118463251

Frequently Asked Questions

What is the IUPAC name of 3-chlorobenzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;2-chloroprop-1-ene;1-ethoxypropane?
The IUPAC name of 3-chlorobenzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;2-chloroprop-1-ene;1-ethoxypropane (CID 144621950) is 3-chlorobenzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;2-chloroprop-1-ene;1-ethoxypropane.
What is the SMILES notation for 3-chlorobenzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;2-chloroprop-1-ene;1-ethoxypropane?
The canonical SMILES for 3-chlorobenzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;2-chloroprop-1-ene;1-ethoxypropane is C=C(C)Cl.CCCOCC.CNc1cc(NC(=O)c2ccc(N3CCOCS3)cc2Cl)ccc1Cl.O=Cc1cccc(Cl)c1.
What is the InChIKey of 3-chlorobenzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;2-chloroprop-1-ene;1-ethoxypropane?
The InChIKey is CTZYQBSERZQXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2S.C7H5ClO.C5H12O.C3H5Cl/c1-20-16-8-11(2-5-14(16)18)21-17(23)13-4-3-12(9-15(13)19)22-6-7-24-10-25-22;8-7-3-1-2-6(4-7)5-9;1-3-5-6-4-2;1-3(2)4/h2-5,8-9,20H,6-7,10H2,1H3,(H,21,23);1-5H;3-5H2,1-2H3;1H2,2H3.
What are the key properties of 3-chlorobenzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;2-chloroprop-1-ene;1-ethoxypropane?
3-chlorobenzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;2-chloroprop-1-ene;1-ethoxypropane has a molecular weight of 703.56 g/mol, XLogP of 10.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;2-chloroprop-1-ene;1-ethoxypropane is sourced from PubChem (CID 144621950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).