4-(butylsulfonylamino)-N-(3-chloro-4-methoxyphenyl)-N-[2-[ethyl(heptyl)amino]ethyl]benzamide;hydrochloride

C29H45Cl2N3O4S — CID 19855934

IUPAC4-(butylsulfonylamino)-N-(3-chloro-4-methoxyphenyl)-N-[2-[ethyl(heptyl)amino]ethyl]benzamide;hydrochloride
SMILESCCCCCCCN(CC)CCN(C(=O)c1ccc(NS(=O)(=O)CCCC)cc1)c1ccc(OC)c(Cl)c1.Cl
InChIInChI=1S/C29H44ClN3O4S.ClH/c1-5-8-10-11-12-19-32(7-3)20-21-33(26-17-18-28(37-4)27(30)23-26)29(34)24-13-15-25(16-14-24)31-38(35,36)22-9-6-2;/h13-18,23,31H,5-12,19-22H2,1-4H3;1H
InChIKeyTUHJQTISCWVWIG-UHFFFAOYSA-N
MW602.67 g/mol
LogP7.25
Rot. Bonds18

About 4-(butylsulfonylamino)-N-(3-chloro-4-methoxyphenyl)-N-[2-[ethyl(heptyl)amino]ethyl]benzamide;hydrochloride

4-(butylsulfonylamino)-N-(3-chloro-4-methoxyphenyl)-N-[2-[ethyl(heptyl)amino]ethyl]benzamide;hydrochloride (PubChem CID 19855934) has the molecular formula C29H45Cl2N3O4S and a molecular weight of 602.67 g/mol. Its IUPAC name is 4-(butylsulfonylamino)-N-(3-chloro-4-methoxyphenyl)-N-[2-[ethyl(heptyl)amino]ethyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-(butylsulfonylamino)-N-(3-chloro-4-methoxyphenyl)-N-[2-[ethyl(heptyl)amino]ethyl]benzamide;hydrochloride
PubChem CID19855934
Molecular FormulaC29H45Cl2N3O4S
Molecular Weight602.67 g/mol
Exact Mass601.25
IUPAC Name4-(butylsulfonylamino)-N-(3-chloro-4-methoxyphenyl)-N-[2-[ethyl(heptyl)amino]ethyl]benzamide;hydrochloride
SMILESCCCCCCCN(CC)CCN(C(=O)c1ccc(NS(=O)(=O)CCCC)cc1)c1ccc(OC)c(Cl)c1.Cl
InChIInChI=1S/C29H44ClN3O4S.ClH/c1-5-8-10-11-12-19-32(7-3)20-21-33(26-17-18-28(37-4)27(30)23-26)29(34)24-13-15-25(16-14-24)31-38(35,36)22-9-6-2;/h13-18,23,31H,5-12,19-22H2,1-4H3;1H
InChIKeyTUHJQTISCWVWIG-UHFFFAOYSA-N
XLogP7.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-chloro-4-methoxybenzoyl)phenyl]propane-1-sulfonamide
CID 110670204
N-(3-chloro-4-methoxyphenyl)-2-[ethyl(heptyl)amino]acetamide
CID 19855901
N-(3-chloro-4-methoxyphenyl)-N'-ethyl-N'-heptylethane-1,2-diamine
CID 19855895
N-(3-chloro-4-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide
CID 106047989
(E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-(4-methoxyphenyl)benzamide
CID 56682884
N-(3-chloro-4-methoxyphenyl)-N-[2-(ethylsulfonylamino)ethyl]acetamide
CID 113060257
1-N,4-N-bis[2-[ethyl(heptyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 139953556
N,N-diethyl-4-(propylsulfonylamino)benzamide
CID 60640578
N-[2-(butylsulfonylamino)ethyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 113061347
1-(3-chloro-4-methoxyphenyl)heptan-1-one
CID 114752126
N-(3-chloro-4-methoxyphenyl)-2-[ethyl(3-hydroxypropyl)amino]acetamide
CID 115669592
3-chloro-N-heptyl-4-methoxyaniline
CID 43129175

Frequently Asked Questions

What is the IUPAC name of 4-(butylsulfonylamino)-N-(3-chloro-4-methoxyphenyl)-N-[2-[ethyl(heptyl)amino]ethyl]benzamide;hydrochloride?
The IUPAC name of 4-(butylsulfonylamino)-N-(3-chloro-4-methoxyphenyl)-N-[2-[ethyl(heptyl)amino]ethyl]benzamide;hydrochloride (CID 19855934) is 4-(butylsulfonylamino)-N-(3-chloro-4-methoxyphenyl)-N-[2-[ethyl(heptyl)amino]ethyl]benzamide;hydrochloride.
What is the SMILES notation for 4-(butylsulfonylamino)-N-(3-chloro-4-methoxyphenyl)-N-[2-[ethyl(heptyl)amino]ethyl]benzamide;hydrochloride?
The canonical SMILES for 4-(butylsulfonylamino)-N-(3-chloro-4-methoxyphenyl)-N-[2-[ethyl(heptyl)amino]ethyl]benzamide;hydrochloride is CCCCCCCN(CC)CCN(C(=O)c1ccc(NS(=O)(=O)CCCC)cc1)c1ccc(OC)c(Cl)c1.Cl.
What is the InChIKey of 4-(butylsulfonylamino)-N-(3-chloro-4-methoxyphenyl)-N-[2-[ethyl(heptyl)amino]ethyl]benzamide;hydrochloride?
The InChIKey is TUHJQTISCWVWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44ClN3O4S.ClH/c1-5-8-10-11-12-19-32(7-3)20-21-33(26-17-18-28(37-4)27(30)23-26)29(34)24-13-15-25(16-14-24)31-38(35,36)22-9-6-2;/h13-18,23,31H,5-12,19-22H2,1-4H3;1H.
What are the key properties of 4-(butylsulfonylamino)-N-(3-chloro-4-methoxyphenyl)-N-[2-[ethyl(heptyl)amino]ethyl]benzamide;hydrochloride?
4-(butylsulfonylamino)-N-(3-chloro-4-methoxyphenyl)-N-[2-[ethyl(heptyl)amino]ethyl]benzamide;hydrochloride has a molecular weight of 602.67 g/mol, XLogP of 7.25, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylsulfonylamino)-N-(3-chloro-4-methoxyphenyl)-N-[2-[ethyl(heptyl)amino]ethyl]benzamide;hydrochloride is sourced from PubChem (CID 19855934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).