5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride

C14H20ClNO4S — CID 114752088

IUPAC5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride
SMILESCCCCCCC(=O)Nc1ccc(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H20ClNO4S/c1-3-4-5-6-7-14(17)16-11-8-9-12(20-2)13(10-11)21(15,18)19/h8-10H,3-7H2,1-2H3,(H,16,17)
InChIKeyUREYYVGKJPYJHB-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.53
Rot. Bonds8

About 5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride

5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride (PubChem CID 114752088) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride
PubChem CID114752088
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride
SMILESCCCCCCC(=O)Nc1ccc(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H20ClNO4S/c1-3-4-5-6-7-14(17)16-11-8-9-12(20-2)13(10-11)21(15,18)19/h8-10H,3-7H2,1-2H3,(H,16,17)
InChIKeyUREYYVGKJPYJHB-UHFFFAOYSA-N
XLogP3.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.53
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

2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid
CID 141223658
N-(3-amino-4-methoxyphenyl)octanamide
CID 43599945
N-(3-amino-4-methoxyphenyl)octadecanamide
CID 11361725
2-methoxy-5-(3-methylpentanoylamino)benzenesulfonyl chloride
CID 114873935
N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)hexanamide
CID 8800294
N-[3-methoxy-4-(pentanoylamino)phenyl]hexanamide
CID 5120447
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
4-methoxy-N-(4-methoxy-3-sulfamoylphenyl)butanamide
CID 47245842
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65397075
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide
CID 4958993

Frequently Asked Questions

What is the IUPAC name of 5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride (CID 114752088) is 5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride is CCCCCCC(=O)Nc1ccc(OC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride?
The InChIKey is UREYYVGKJPYJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-3-4-5-6-7-14(17)16-11-8-9-12(20-2)13(10-11)21(15,18)19/h8-10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride?
5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride has a molecular weight of 333.84 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 114752088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).