4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide

C16H22ClNO4S — CID 102566110

IUPAC4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide
SMILESO=C(c1ccc(Cl)cc1)N(CCCCCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22ClNO4S/c17-14-6-4-13(5-7-14)16(20)18(9-2-1-3-10-19)15-8-11-23(21,22)12-15/h4-7,15,19H,1-3,8-12H2
InChIKeyNDNKQASVRZYIFZ-UHFFFAOYSA-N
MW359.88 g/mol
LogP2.13
Rot. Bonds7

About 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide

4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide (PubChem CID 102566110) has the molecular formula C16H22ClNO4S and a molecular weight of 359.88 g/mol. Its IUPAC name is 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide
PubChem CID102566110
Molecular FormulaC16H22ClNO4S
Molecular Weight359.88 g/mol
Exact Mass359.10
IUPAC Name4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide
SMILESO=C(c1ccc(Cl)cc1)N(CCCCCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22ClNO4S/c17-14-6-4-13(5-7-14)16(20)18(9-2-1-3-10-19)15-8-11-23(21,22)12-15/h4-7,15,19H,1-3,8-12H2
InChIKeyNDNKQASVRZYIFZ-UHFFFAOYSA-N
XLogP2.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluorobenzamide
CID 7544494
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide
CID 103221703
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7588591
3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide
CID 107999423
N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 42278413
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 99976210
4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide
CID 62680785
N-[(3-bromophenyl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 41003695
2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid
CID 102566085
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide?
The IUPAC name of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide (CID 102566110) is 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide.
What is the SMILES notation for 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide?
The canonical SMILES for 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide is O=C(c1ccc(Cl)cc1)N(CCCCCO)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide?
The InChIKey is NDNKQASVRZYIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4S/c17-14-6-4-13(5-7-14)16(20)18(9-2-1-3-10-19)15-8-11-23(21,22)12-15/h4-7,15,19H,1-3,8-12H2.
What are the key properties of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide?
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide has a molecular weight of 359.88 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide is sourced from PubChem (CID 102566110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).