3-[cyclopropylmethyl(propan-2-yl)carbamoyl]-4-fluorobenzenesulfonyl chloride

C14H17ClFNO3S — CID 65371011

IUPAC3-[cyclopropylmethyl(propan-2-yl)carbamoyl]-4-fluorobenzenesulfonyl chloride
SMILESCC(C)N(CC1CC1)C(=O)c1cc(S(=O)(=O)Cl)ccc1F
InChIInChI=1S/C14H17ClFNO3S/c1-9(2)17(8-10-3-4-10)14(18)12-7-11(21(15,19)20)5-6-13(12)16/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyAYYSMXSEIJFZPB-UHFFFAOYSA-N
MW333.81 g/mol
LogP3.01
Rot. Bonds5

About 3-[cyclopropylmethyl(propan-2-yl)carbamoyl]-4-fluorobenzenesulfonyl chloride

3-[cyclopropylmethyl(propan-2-yl)carbamoyl]-4-fluorobenzenesulfonyl chloride (PubChem CID 65371011) has the molecular formula C14H17ClFNO3S and a molecular weight of 333.81 g/mol. Its IUPAC name is 3-[cyclopropylmethyl(propan-2-yl)carbamoyl]-4-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-[cyclopropylmethyl(propan-2-yl)carbamoyl]-4-fluorobenzenesulfonyl chloride
PubChem CID65371011
Molecular FormulaC14H17ClFNO3S
Molecular Weight333.81 g/mol
Exact Mass333.06
IUPAC Name3-[cyclopropylmethyl(propan-2-yl)carbamoyl]-4-fluorobenzenesulfonyl chloride
SMILESCC(C)N(CC1CC1)C(=O)c1cc(S(=O)(=O)Cl)ccc1F
InChIInChI=1S/C14H17ClFNO3S/c1-9(2)17(8-10-3-4-10)14(18)12-7-11(21(15,19)20)5-6-13(12)16/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyAYYSMXSEIJFZPB-UHFFFAOYSA-N
XLogP3.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-N-(cyclopropylmethyl)-2-fluoro-N-propan-2-ylbenzamide
CID 55001664
5-chloro-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 79702408
4-chloro-N-(cyclopropylmethyl)-2-hydroxy-N-propan-2-ylbenzamide
CID 54945824
2-amino-N-(cyclopropylmethyl)-3-fluoro-N-propan-2-ylbenzamide
CID 62662646
3-[cyclopropylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
CID 61292517
3-acetyl-4-fluorobenzenesulfonyl chloride
CID 43118906
4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride
CID 65397831
2,4-difluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 79702095
3-(4-ethylpiperidine-1-carbonyl)-4-fluorobenzenesulfonyl chloride
CID 65370983
5-chloro-N-(cyclopropylmethyl)-N-propan-2-yl-2-(propylamino)benzamide
CID 62176897
3-(ethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65367572
4-chloro-3-[2-methoxyethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 82942854

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl(propan-2-yl)carbamoyl]-4-fluorobenzenesulfonyl chloride?
The IUPAC name of 3-[cyclopropylmethyl(propan-2-yl)carbamoyl]-4-fluorobenzenesulfonyl chloride (CID 65371011) is 3-[cyclopropylmethyl(propan-2-yl)carbamoyl]-4-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 3-[cyclopropylmethyl(propan-2-yl)carbamoyl]-4-fluorobenzenesulfonyl chloride?
The canonical SMILES for 3-[cyclopropylmethyl(propan-2-yl)carbamoyl]-4-fluorobenzenesulfonyl chloride is CC(C)N(CC1CC1)C(=O)c1cc(S(=O)(=O)Cl)ccc1F.
What is the InChIKey of 3-[cyclopropylmethyl(propan-2-yl)carbamoyl]-4-fluorobenzenesulfonyl chloride?
The InChIKey is AYYSMXSEIJFZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3S/c1-9(2)17(8-10-3-4-10)14(18)12-7-11(21(15,19)20)5-6-13(12)16/h5-7,9-10H,3-4,8H2,1-2H3.
What are the key properties of 3-[cyclopropylmethyl(propan-2-yl)carbamoyl]-4-fluorobenzenesulfonyl chloride?
3-[cyclopropylmethyl(propan-2-yl)carbamoyl]-4-fluorobenzenesulfonyl chloride has a molecular weight of 333.81 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl(propan-2-yl)carbamoyl]-4-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 65371011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).