4-[1-[(E)-2-(3-bromophenyl)prop-1-enyl]sulfanylethenyl-[(4-cyclohexylphenyl)methyl]amino]-N-(3-nitroso-3-oxopropyl)benzamide

C34H36BrN3O3S — CID 142846225

IUPAC4-[1-[(E)-2-(3-bromophenyl)prop-1-enyl]sulfanylethenyl-[(4-cyclohexylphenyl)methyl]amino]-N-(3-nitroso-3-oxopropyl)benzamide
SMILESC=C(S/C=C(\C)c1cccc(Br)c1)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NCCC(=O)N=O)cc1
InChIInChI=1S/C34H36BrN3O3S/c1-24(30-9-6-10-31(35)21-30)23-42-25(2)38(22-26-11-13-28(14-12-26)27-7-4-3-5-8-27)32-17-15-29(16-18-32)34(40)36-20-19-33(39)37-41/h6,9-18,21,23,27H,2-5,7-8,19-20,22H2,1H3,(H,36,40)/b24-23+
InChIKeyPBLKFELGPPXOQZ-WCWDXBQESA-N
MW646.65 g/mol
LogP9.18
Rot. Bonds12

About 4-[1-[(E)-2-(3-bromophenyl)prop-1-enyl]sulfanylethenyl-[(4-cyclohexylphenyl)methyl]amino]-N-(3-nitroso-3-oxopropyl)benzamide

4-[1-[(E)-2-(3-bromophenyl)prop-1-enyl]sulfanylethenyl-[(4-cyclohexylphenyl)methyl]amino]-N-(3-nitroso-3-oxopropyl)benzamide (PubChem CID 142846225) has the molecular formula C34H36BrN3O3S and a molecular weight of 646.65 g/mol. Its IUPAC name is 4-[1-[(E)-2-(3-bromophenyl)prop-1-enyl]sulfanylethenyl-[(4-cyclohexylphenyl)methyl]amino]-N-(3-nitroso-3-oxopropyl)benzamide.

Molecular Properties

Compound Name4-[1-[(E)-2-(3-bromophenyl)prop-1-enyl]sulfanylethenyl-[(4-cyclohexylphenyl)methyl]amino]-N-(3-nitroso-3-oxopropyl)benzamide
PubChem CID142846225
Molecular FormulaC34H36BrN3O3S
Molecular Weight646.65 g/mol
Exact Mass645.17
IUPAC Name4-[1-[(E)-2-(3-bromophenyl)prop-1-enyl]sulfanylethenyl-[(4-cyclohexylphenyl)methyl]amino]-N-(3-nitroso-3-oxopropyl)benzamide
SMILESC=C(S/C=C(\C)c1cccc(Br)c1)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NCCC(=O)N=O)cc1
InChIInChI=1S/C34H36BrN3O3S/c1-24(30-9-6-10-31(35)21-30)23-42-25(2)38(22-26-11-13-28(14-12-26)27-7-4-3-5-8-27)32-17-15-29(16-18-32)34(40)36-20-19-33(39)37-41/h6,9-18,21,23,27H,2-5,7-8,19-20,22H2,1H3,(H,36,40)/b24-23+
InChIKeyPBLKFELGPPXOQZ-WCWDXBQESA-N
XLogP9.18
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.65
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 18347014
3-[[4-[[4-cyclohexyl-N-[(3-hydroxyphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142140685
(2R)-3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10282059
3-[[4-[[4-cyclohexyl-N-[(3-iodophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 10232868
4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 22311090
(4-phenylphenyl) N-[(4-cyclohexylphenyl)methyl]-N-[3-(3-hydroxybut-3-enylcarbamoyl)phenyl]carbamate
CID 67489399
[N-[4-[(4-cyclohexyl-N-(4-cyclohexylbenzoyl)anilino)methyl]benzoyl]carbamohydrazonoyl]iminoazanium
CID 163818251
3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526685
3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide
CID 142027387
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526604
N-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-4-[(4-cyclohexyl-N-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino)methyl]benzamide
CID 142027346
3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 10122861

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-2-(3-bromophenyl)prop-1-enyl]sulfanylethenyl-[(4-cyclohexylphenyl)methyl]amino]-N-(3-nitroso-3-oxopropyl)benzamide?
The IUPAC name of 4-[1-[(E)-2-(3-bromophenyl)prop-1-enyl]sulfanylethenyl-[(4-cyclohexylphenyl)methyl]amino]-N-(3-nitroso-3-oxopropyl)benzamide (CID 142846225) is 4-[1-[(E)-2-(3-bromophenyl)prop-1-enyl]sulfanylethenyl-[(4-cyclohexylphenyl)methyl]amino]-N-(3-nitroso-3-oxopropyl)benzamide.
What is the SMILES notation for 4-[1-[(E)-2-(3-bromophenyl)prop-1-enyl]sulfanylethenyl-[(4-cyclohexylphenyl)methyl]amino]-N-(3-nitroso-3-oxopropyl)benzamide?
The canonical SMILES for 4-[1-[(E)-2-(3-bromophenyl)prop-1-enyl]sulfanylethenyl-[(4-cyclohexylphenyl)methyl]amino]-N-(3-nitroso-3-oxopropyl)benzamide is C=C(S/C=C(\C)c1cccc(Br)c1)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NCCC(=O)N=O)cc1.
What is the InChIKey of 4-[1-[(E)-2-(3-bromophenyl)prop-1-enyl]sulfanylethenyl-[(4-cyclohexylphenyl)methyl]amino]-N-(3-nitroso-3-oxopropyl)benzamide?
The InChIKey is PBLKFELGPPXOQZ-WCWDXBQESA-N. The full InChI is InChI=1S/C34H36BrN3O3S/c1-24(30-9-6-10-31(35)21-30)23-42-25(2)38(22-26-11-13-28(14-12-26)27-7-4-3-5-8-27)32-17-15-29(16-18-32)34(40)36-20-19-33(39)37-41/h6,9-18,21,23,27H,2-5,7-8,19-20,22H2,1H3,(H,36,40)/b24-23+.
What are the key properties of 4-[1-[(E)-2-(3-bromophenyl)prop-1-enyl]sulfanylethenyl-[(4-cyclohexylphenyl)methyl]amino]-N-(3-nitroso-3-oxopropyl)benzamide?
4-[1-[(E)-2-(3-bromophenyl)prop-1-enyl]sulfanylethenyl-[(4-cyclohexylphenyl)methyl]amino]-N-(3-nitroso-3-oxopropyl)benzamide has a molecular weight of 646.65 g/mol, XLogP of 9.18, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(E)-2-(3-bromophenyl)prop-1-enyl]sulfanylethenyl-[(4-cyclohexylphenyl)methyl]amino]-N-(3-nitroso-3-oxopropyl)benzamide is sourced from PubChem (CID 142846225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).