3-methyl-4-[methyl-(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride

C14H18ClNO4S — CID 82736669

IUPAC3-methyl-4-[methyl-(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1C(=O)N(C)C1CCOC1C
InChIInChI=1S/C14H18ClNO4S/c1-9-8-11(21(15,18)19)4-5-12(9)14(17)16(3)13-6-7-20-10(13)2/h4-5,8,10,13H,6-7H2,1-3H3
InChIKeyFCXUOHDLKYUMHX-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.17
Rot. Bonds3

About 3-methyl-4-[methyl-(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride

3-methyl-4-[methyl-(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride (PubChem CID 82736669) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 3-methyl-4-[methyl-(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-4-[methyl-(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride
PubChem CID82736669
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name3-methyl-4-[methyl-(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1C(=O)N(C)C1CCOC1C
InChIInChI=1S/C14H18ClNO4S/c1-9-8-11(21(15,18)19)4-5-12(9)14(17)16(3)13-6-7-20-10(13)2/h4-5,8,10,13H,6-7H2,1-3H3
InChIKeyFCXUOHDLKYUMHX-UHFFFAOYSA-N
XLogP2.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Methyl-5-(morpholine-4-sulfonyl)-phenyl]-pyrrolidin-1-yl-methanone
CID 6459647
N-Cyclopentyl-2-methyl-5-(morpholine-4-sulfonyl)-benzamide
CID 1087796
(2-Ethylpiperidin-1-yl)-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
CID 4069214
(3,5-Dimethylpiperidin-1-yl)-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
CID 4123217
[2-Methyl-5-(morpholine-4-sulfonyl)-phenyl]-morpholin-4-yl-methanone
CID 645516
(2,6-Dimethylmorpholin-4-yl)-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
CID 24982968
2-methyl-5-(4-morpholinylsulfonyl)-N-(tetrahydro-2-furanylmethyl)benzamide
CID 2994738
5-(benzylsulfamoyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 24980506
2-methyl-5-(1-piperidinylsulfonyl)-N-(tetrahydro-2-furanylmethyl)benzamide
CID 4153012
Azepan-1-yl[2-methyl-5-(morpholin-4-ylsulfonyl)phenyl]methanone
CID 6473265
N-benzyl-N-butan-2-yl-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 42916663
N-methyl-N-((tetrahydrofuran-2-yl)methyl)-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzenesulfonamide
CID 16801195

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[methyl-(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 3-methyl-4-[methyl-(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride (CID 82736669) is 3-methyl-4-[methyl-(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-4-[methyl-(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 3-methyl-4-[methyl-(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)ccc1C(=O)N(C)C1CCOC1C.
What is the InChIKey of 3-methyl-4-[methyl-(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is FCXUOHDLKYUMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-9-8-11(21(15,18)19)4-5-12(9)14(17)16(3)13-6-7-20-10(13)2/h4-5,8,10,13H,6-7H2,1-3H3.
What are the key properties of 3-methyl-4-[methyl-(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
3-methyl-4-[methyl-(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 331.82 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[methyl-(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 82736669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).