4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride

C14H20ClNO3S — CID 65371650

IUPAC4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride
SMILESCCN(C(=O)CCc1ccc(S(=O)(=O)Cl)cc1)C(C)C
InChIInChI=1S/C14H20ClNO3S/c1-4-16(11(2)3)14(17)10-7-12-5-8-13(9-6-12)20(15,18)19/h5-6,8-9,11H,4,7,10H2,1-3H3
InChIKeyJRRSLUWLQRYAFO-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.80
Rot. Bonds6

About 4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride

4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride (PubChem CID 65371650) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is 4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride
PubChem CID65371650
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride
SMILESCCN(C(=O)CCc1ccc(S(=O)(=O)Cl)cc1)C(C)C
InChIInChI=1S/C14H20ClNO3S/c1-4-16(11(2)3)14(17)10-7-12-5-8-13(9-6-12)20(15,18)19/h5-6,8-9,11H,4,7,10H2,1-3H3
InChIKeyJRRSLUWLQRYAFO-UHFFFAOYSA-N
XLogP2.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

butan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
CID 65396929
N-ethyl-N-(2-methylpropyl)-3-(4-sulfamoylphenyl)propanamide
CID 38591628
pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
CID 102988359
3-(3-aminophenyl)-N-ethyl-N-propan-2-ylpropanamide
CID 43309224
N-ethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-3-phenylpropanamide
CID 96531863
ethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate
CID 114551818
4-[propan-2-yl(propyl)carbamoyl]benzenesulfonyl chloride
CID 43269658
2-[3-(4-ethoxyphenyl)propanoyl-propan-2-ylamino]acetic acid
CID 119198001
4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride
CID 43133869
N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)-N-propan-2-ylpropanamide
CID 54980107
2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide
CID 133149196
2-(4-chlorosulfonylphenyl)ethyl acetate
CID 84710851

Frequently Asked Questions

What is the IUPAC name of 4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride?
The IUPAC name of 4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride (CID 65371650) is 4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride is CCN(C(=O)CCc1ccc(S(=O)(=O)Cl)cc1)C(C)C.
What is the InChIKey of 4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride?
The InChIKey is JRRSLUWLQRYAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-4-16(11(2)3)14(17)10-7-12-5-8-13(9-6-12)20(15,18)19/h5-6,8-9,11H,4,7,10H2,1-3H3.
What are the key properties of 4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride?
4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride has a molecular weight of 317.84 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride is sourced from PubChem (CID 65371650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).