N-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine

C28H34ClN3O2S2 — CID 90922193

IUPACN-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)CN(C)CCCCCC
InChIInChI=1S/C28H34ClN3O2S2/c1-4-5-6-9-17-32(2)20-22(30)19-26(31-25-14-8-7-13-24(25)29)28-16-15-27(35-28)21-11-10-12-23(18-21)36(3,33)34/h7-8,10-16,18,30H,4-6,9,17,19-20H2,1-3H3/b30-22-,31-26+
InChIKeyZXMFMNHQOYDOAL-CLEPBEOYSA-N
MW544.19 g/mol
LogP7.51
Rot. Bonds13

About N-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine

N-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine (PubChem CID 90922193) has the molecular formula C28H34ClN3O2S2 and a molecular weight of 544.19 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine
PubChem CID90922193
Molecular FormulaC28H34ClN3O2S2
Molecular Weight544.19 g/mol
Exact Mass543.18
IUPAC NameN-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)CN(C)CCCCCC
InChIInChI=1S/C28H34ClN3O2S2/c1-4-5-6-9-17-32(2)20-22(30)19-26(31-25-14-8-7-13-24(25)29)28-16-15-27(35-28)21-11-10-12-23(18-21)36(3,33)34/h7-8,10-16,18,30H,4-6,9,17,19-20H2,1-3H3/b30-22-,31-26+
InChIKeyZXMFMNHQOYDOAL-CLEPBEOYSA-N
XLogP7.51
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.19
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one
CID 91383956
4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 91103782
1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine
CID 90859879
3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide
CID 91579895
5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid
CID 53486055
N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine
CID 91423576
3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 90952968
1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide
CID 59632280
4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 91453208
5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol
CID 90845170
(Z)-1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
CID 59632486
1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
CID 68655693

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine?
The IUPAC name of N-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine (CID 90922193) is N-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine.
What is the SMILES notation for N-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine?
The canonical SMILES for N-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine is [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)CN(C)CCCCCC.
What is the InChIKey of N-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine?
The InChIKey is ZXMFMNHQOYDOAL-CLEPBEOYSA-N. The full InChI is InChI=1S/C28H34ClN3O2S2/c1-4-5-6-9-17-32(2)20-22(30)19-26(31-25-14-8-7-13-24(25)29)28-16-15-27(35-28)21-11-10-12-23(18-21)36(3,33)34/h7-8,10-16,18,30H,4-6,9,17,19-20H2,1-3H3/b30-22-,31-26+.
What are the key properties of N-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine?
N-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine has a molecular weight of 544.19 g/mol, XLogP of 7.51, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine is sourced from PubChem (CID 90922193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).