3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride

C14H18ClNO4S — CID 65157203

IUPAC3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1NC(=O)CCC1CCCO1
InChIInChI=1S/C14H18ClNO4S/c1-10-9-12(21(15,18)19)5-6-13(10)16-14(17)7-4-11-3-2-8-20-11/h5-6,9,11H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyPASZGJIEJMCMCQ-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.82
Rot. Bonds5

About 3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride

3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride (PubChem CID 65157203) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride
PubChem CID65157203
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1NC(=O)CCC1CCCO1
InChIInChI=1S/C14H18ClNO4S/c1-10-9-12(21(15,18)19)5-6-13(10)16-14(17)7-4-11-3-2-8-20-11/h5-6,9,11H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyPASZGJIEJMCMCQ-UHFFFAOYSA-N
XLogP2.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride
CID 65157153
N-(4-amino-2-methylphenyl)-3-(oxan-2-yl)propanamide
CID 63951302
4-[(2-cyclobutylacetyl)amino]-3-methylbenzenesulfonyl chloride
CID 103162291
N-(2-chlorophenyl)-3-[(2R)-oxolan-2-yl]propanamide
CID 39087895
N-(5-bromo-2-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 60794150
N-(2-bromo-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956762
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide
CID 65160457
N-(3-chloro-2-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956717
N-(2-bromo-4-chlorophenyl)-3-(oxolan-2-yl)propanamide
CID 81027186
N-(3-chloro-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956710
N-(5-amino-2-chlorophenyl)-3-(oxolan-2-yl)propanamide
CID 65157307
N-(5-bromo-2-methylphenyl)-3-(oxan-2-yl)propanamide
CID 63940200

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride?
The IUPAC name of 3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride (CID 65157203) is 3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride?
The canonical SMILES for 3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)ccc1NC(=O)CCC1CCCO1.
What is the InChIKey of 3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride?
The InChIKey is PASZGJIEJMCMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-10-9-12(21(15,18)19)5-6-13(10)16-14(17)7-4-11-3-2-8-20-11/h5-6,9,11H,2-4,7-8H2,1H3,(H,16,17).
What are the key properties of 3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride?
3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride has a molecular weight of 331.82 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride is sourced from PubChem (CID 65157203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).