N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride

C16H28ClN3O4S — CID 119508078

IUPACN-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
SMILESCCNCCNC(=O)C(NS(=O)(=O)c1ccc(OC)cc1)C(C)C.Cl
InChIInChI=1S/C16H27N3O4S.ClH/c1-5-17-10-11-18-16(20)15(12(2)3)19-24(21,22)14-8-6-13(23-4)7-9-14;/h6-9,12,15,17,19H,5,10-11H2,1-4H3,(H,18,20);1H
InChIKeyKMSATVLGLMTRQK-UHFFFAOYSA-N
MW393.94 g/mol
LogP1.15
Rot. Bonds10

About N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride

N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride (PubChem CID 119508078) has the molecular formula C16H28ClN3O4S and a molecular weight of 393.94 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
PubChem CID119508078
Molecular FormulaC16H28ClN3O4S
Molecular Weight393.94 g/mol
Exact Mass393.15
IUPAC NameN-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
SMILESCCNCCNC(=O)C(NS(=O)(=O)c1ccc(OC)cc1)C(C)C.Cl
InChIInChI=1S/C16H27N3O4S.ClH/c1-5-17-10-11-18-16(20)15(12(2)3)19-24(21,22)14-8-6-13(23-4)7-9-14;/h6-9,12,15,17,19H,5,10-11H2,1-4H3,(H,18,20);1H
InChIKeyKMSATVLGLMTRQK-UHFFFAOYSA-N
XLogP1.15
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24538272
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 55940434
2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119499904
(2S)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
CID 55941312
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-(2-pyrrolidin-3-ylethyl)butanamide
CID 119536771
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
CID 29261446
methyl 2-[4-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenoxy]acetate
CID 55940508
(2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
CID 35093926
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-(pyrrolidin-2-ylmethyl)butanamide
CID 119513298
N'-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanimidamide
CID 77038573
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide
CID 55938697
N-butyl-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 3558322

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride?
The IUPAC name of N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride (CID 119508078) is N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride?
The canonical SMILES for N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride is CCNCCNC(=O)C(NS(=O)(=O)c1ccc(OC)cc1)C(C)C.Cl.
What is the InChIKey of N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride?
The InChIKey is KMSATVLGLMTRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4S.ClH/c1-5-17-10-11-18-16(20)15(12(2)3)19-24(21,22)14-8-6-13(23-4)7-9-14;/h6-9,12,15,17,19H,5,10-11H2,1-4H3,(H,18,20);1H.
What are the key properties of N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride?
N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride has a molecular weight of 393.94 g/mol, XLogP of 1.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119508078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).