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

C38H52Cl2N4O3S — CID 144621280

IUPACbenzaldehyde;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
SMILESC=C/C=C(/Cl)C(=C)NC.C=CC.CC.CC.CNc1cc(NC(=O)c2ccc(N3CCOCS3)cc2)ccc1Cl.O=Cc1ccccc1
InChIInChI=1S/C17H18ClN3O2S.C7H10ClN.C7H6O.C3H6.2C2H6/c1-19-16-10-13(4-7-15(16)18)20-17(22)12-2-5-14(6-3-12)21-8-9-23-11-24-21;1-4-5-7(8)6(2)9-3;8-6-7-4-2-1-3-5-7;1-3-2;2*1-2/h2-7,10,19H,8-9,11H2,1H3,(H,20,22);4-5,9H,1-2H2,3H3;1-6H;3H,1H2,2H3;2*1-2H3/b;7-5+;;;;
InChIKeyYNZPNYLMJVIGDL-GRXQDJHOSA-N
MW715.83 g/mol
LogP10.85
Rot. Bonds8

About 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

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 (PubChem CID 144621280) has the molecular formula C38H52Cl2N4O3S and a molecular weight of 715.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzaldehyde;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
PubChem CID144621280
Molecular FormulaC38H52Cl2N4O3S
Molecular Weight715.83 g/mol
Exact Mass714.31
IUPAC Namebenzaldehyde;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
SMILESC=C/C=C(/Cl)C(=C)NC.C=CC.CC.CC.CNc1cc(NC(=O)c2ccc(N3CCOCS3)cc2)ccc1Cl.O=Cc1ccccc1
InChIInChI=1S/C17H18ClN3O2S.C7H10ClN.C7H6O.C3H6.2C2H6/c1-19-16-10-13(4-7-15(16)18)20-17(22)12-2-5-14(6-3-12)21-8-9-23-11-24-21;1-4-5-7(8)6(2)9-3;8-6-7-4-2-1-3-5-7;1-3-2;2*1-2/h2-7,10,19H,8-9,11H2,1H3,(H,20,22);4-5,9H,1-2H2,3H3;1-6H;3H,1H2,2H3;2*1-2H3/b;7-5+;;;;
InChIKeyYNZPNYLMJVIGDL-GRXQDJHOSA-N
XLogP10.85
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.83
LogP ≤ 510.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
N-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide
CID 144621016
benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane
CID 144621200
N-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane
CID 144621965
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
N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide
CID 118463080
N-(3-benzamido-4-chlorophenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
CID 90130358
4-N-[4-[(4-formylbenzoyl)amino]phenyl]-1-N-phenylbenzene-1,4-dicarboxamide
CID 144544171
(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
N-(3-benzamido-4-chlorophenyl)-4-(1,1-dioxothiazetidin-2-yl)-2-methylbenzamide
CID 90129924
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-phenylbenzamide
CID 4877854
N-(2-benzoyl-4-chlorophenyl)-4-morpholin-4-ylbenzamide
CID 21367719

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(/Cl)C(=C)NC.C=CC.CC.CC.CNc1cc(NC(=O)c2ccc(N3CCOCS3)cc2)ccc1Cl.O=Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is YNZPNYLMJVIGDL-GRXQDJHOSA-N. The full InChI is InChI=1S/C17H18ClN3O2S.C7H10ClN.C7H6O.C3H6.2C2H6/c1-19-16-10-13(4-7-15(16)18)20-17(22)12-2-5-14(6-3-12)21-8-9-23-11-24-21;1-4-5-7(8)6(2)9-3;8-6-7-4-2-1-3-5-7;1-3-2;2*1-2/h2-7,10,19H,8-9,11H2,1H3,(H,20,22);4-5,9H,1-2H2,3H3;1-6H;3H,1H2,2H3;2*1-2H3/b;7-5+;;;;.
What are the key properties of 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?
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 has a molecular weight of 715.83 g/mol, XLogP of 10.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144621280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).