4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide

C17H24ClN3O4S — CID 154747651

IUPAC4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide
SMILESCN(C)N(C(=O)CCCNC(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24ClN3O4S/c1-20(2)21(15-9-11-26(24,25)12-15)16(22)4-3-10-19-17(23)13-5-7-14(18)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,23)
InChIKeyLEZRGOUITRCQMK-UHFFFAOYSA-N
MW401.92 g/mol
LogP1.34
Rot. Bonds7

About 4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide

4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide (PubChem CID 154747651) has the molecular formula C17H24ClN3O4S and a molecular weight of 401.92 g/mol. Its IUPAC name is 4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide
PubChem CID154747651
Molecular FormulaC17H24ClN3O4S
Molecular Weight401.92 g/mol
Exact Mass401.12
IUPAC Name4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide
SMILESCN(C)N(C(=O)CCCNC(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24ClN3O4S/c1-20(2)21(15-9-11-26(24,25)12-15)16(22)4-3-10-19-17(23)13-5-7-14(18)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,23)
InChIKeyLEZRGOUITRCQMK-UHFFFAOYSA-N
XLogP1.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide
CID 9266356
4-chloro-N-[4-[methyl(pyrrolidin-3-yl)amino]-4-oxobutyl]benzamide;hydrochloride
CID 119552421
N-[4-[benzyl(cyclopropyl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 38252259
3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide
CID 40842810
N-[4-[benzyl(methyl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 27665840
3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 9283988
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
4-chloro-N-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]benzamide
CID 134058645
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-pentylpyridine-2-carboxamide
CID 109193284
4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide
CID 18198372
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide (CID 154747651) is 4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide is CN(C)N(C(=O)CCCNC(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide?
The InChIKey is LEZRGOUITRCQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4S/c1-20(2)21(15-9-11-26(24,25)12-15)16(22)4-3-10-19-17(23)13-5-7-14(18)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,23).
What are the key properties of 4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide?
4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide has a molecular weight of 401.92 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 154747651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).