(3,4-dichlorophenyl) N'-[4-[2-(4-dodecoxyphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]carbamimidate

C35H45Cl2N3O6S — CID 23528451

IUPAC(3,4-dichlorophenyl) N'-[4-[2-(4-dodecoxyphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]carbamimidate
SMILESCCCCCCCCCCCCOc1ccc(S(=O)(=O)C(CC)C(=O)Nc2ccc(/N=C(\N)Oc3ccc(Cl)c(Cl)c3)c(O)c2)cc1
InChIInChI=1S/C35H45Cl2N3O6S/c1-3-5-6-7-8-9-10-11-12-13-22-45-26-15-18-28(19-16-26)47(43,44)33(4-2)34(42)39-25-14-21-31(32(41)23-25)40-35(38)46-27-17-20-29(36)30(37)24-27/h14-21,23-24,33,41H,3-13,22H2,1-2H3,(H2,38,40)(H,39,42)
InChIKeyWBLPXDNJLKZLBX-UHFFFAOYSA-N
MW706.73 g/mol
LogP9.21
Rot. Bonds19

About (3,4-dichlorophenyl) N'-[4-[2-(4-dodecoxyphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]carbamimidate

(3,4-dichlorophenyl) N'-[4-[2-(4-dodecoxyphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]carbamimidate (PubChem CID 23528451) has the molecular formula C35H45Cl2N3O6S and a molecular weight of 706.73 g/mol. Its IUPAC name is (3,4-dichlorophenyl) N'-[4-[2-(4-dodecoxyphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]carbamimidate.

Molecular Properties

Compound Name(3,4-dichlorophenyl) N'-[4-[2-(4-dodecoxyphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]carbamimidate
PubChem CID23528451
Molecular FormulaC35H45Cl2N3O6S
Molecular Weight706.73 g/mol
Exact Mass705.24
IUPAC Name(3,4-dichlorophenyl) N'-[4-[2-(4-dodecoxyphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]carbamimidate
SMILESCCCCCCCCCCCCOc1ccc(S(=O)(=O)C(CC)C(=O)Nc2ccc(/N=C(\N)Oc3ccc(Cl)c(Cl)c3)c(O)c2)cc1
InChIInChI=1S/C35H45Cl2N3O6S/c1-3-5-6-7-8-9-10-11-12-13-22-45-26-15-18-28(19-16-26)47(43,44)33(4-2)34(42)39-25-14-21-31(32(41)23-25)40-35(38)46-27-17-20-29(36)30(37)24-27/h14-21,23-24,33,41H,3-13,22H2,1-2H3,(H2,38,40)(H,39,42)
InChIKeyWBLPXDNJLKZLBX-UHFFFAOYSA-N
XLogP9.21
TPSA140.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.73
LogP ≤ 59.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide
CID 20576465
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide
CID 59940425
N-(3,4-dichlorophenyl)-4-hexoxybenzamide
CID 4933556
N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide
CID 71344674
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
4-heptoxy-N-(4-sulfamoylphenyl)benzamide
CID 4950602
N-[4-(butan-2-ylsulfamoyl)phenyl]-4-hexoxybenzamide
CID 17160198
N-(3-amino-4-chlorophenyl)-2-(3-butan-2-yl-4-hydroxyphenoxy)tetradecanamide
CID 54220471
N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide
CID 18983744
(2S)-2-bromo-N-(4-butoxyphenyl)butanamide
CID 95970141
2-[4-(butylsulfamoyl)phenoxy]-N-(3,4-dichlorophenyl)acetamide
CID 4046445

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) N'-[4-[2-(4-dodecoxyphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]carbamimidate?
The IUPAC name of (3,4-dichlorophenyl) N'-[4-[2-(4-dodecoxyphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]carbamimidate (CID 23528451) is (3,4-dichlorophenyl) N'-[4-[2-(4-dodecoxyphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]carbamimidate.
What is the SMILES notation for (3,4-dichlorophenyl) N'-[4-[2-(4-dodecoxyphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]carbamimidate?
The canonical SMILES for (3,4-dichlorophenyl) N'-[4-[2-(4-dodecoxyphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]carbamimidate is CCCCCCCCCCCCOc1ccc(S(=O)(=O)C(CC)C(=O)Nc2ccc(/N=C(\N)Oc3ccc(Cl)c(Cl)c3)c(O)c2)cc1.
What is the InChIKey of (3,4-dichlorophenyl) N'-[4-[2-(4-dodecoxyphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]carbamimidate?
The InChIKey is WBLPXDNJLKZLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45Cl2N3O6S/c1-3-5-6-7-8-9-10-11-12-13-22-45-26-15-18-28(19-16-26)47(43,44)33(4-2)34(42)39-25-14-21-31(32(41)23-25)40-35(38)46-27-17-20-29(36)30(37)24-27/h14-21,23-24,33,41H,3-13,22H2,1-2H3,(H2,38,40)(H,39,42).
What are the key properties of (3,4-dichlorophenyl) N'-[4-[2-(4-dodecoxyphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]carbamimidate?
(3,4-dichlorophenyl) N'-[4-[2-(4-dodecoxyphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]carbamimidate has a molecular weight of 706.73 g/mol, XLogP of 9.21, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl) N'-[4-[2-(4-dodecoxyphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]carbamimidate is sourced from PubChem (CID 23528451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).