(2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide

C14H16ClNO5S — CID 94025476

IUPAC(2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide
SMILESC[C@@H](C(=O)NC1CC1)S(=O)(=O)Cc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H16ClNO5S/c1-8(14(17)16-10-2-3-10)22(18,19)6-9-4-11(15)13-12(5-9)20-7-21-13/h4-5,8,10H,2-3,6-7H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyIYKNIQUYNNNMSM-QMMMGPOBSA-N
MW345.80 g/mol
LogP1.65
Rot. Bonds5

About (2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide

(2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide (PubChem CID 94025476) has the molecular formula C14H16ClNO5S and a molecular weight of 345.80 g/mol. Its IUPAC name is (2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide
PubChem CID94025476
Molecular FormulaC14H16ClNO5S
Molecular Weight345.80 g/mol
Exact Mass345.04
IUPAC Name(2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide
SMILESC[C@@H](C(=O)NC1CC1)S(=O)(=O)Cc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H16ClNO5S/c1-8(14(17)16-10-2-3-10)22(18,19)6-9-4-11(15)13-12(5-9)20-7-21-13/h4-5,8,10H,2-3,6-7H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyIYKNIQUYNNNMSM-QMMMGPOBSA-N
XLogP1.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide
CID 42961455
2-[(3-chlorophenyl)methylsulfonyl]-N-cyclopropylpropanamide
CID 47206565
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951595
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951597
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-ethylcyclohexyl)acetamide
CID 112816529
(2R)-2-[(3-chlorophenyl)methylsulfonyl]-N-(4-methylcyclohexyl)propanamide
CID 51946867
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671
4-chloro-6-[[(S)-(4-chlorophenyl)-phenylmethyl]sulfonylmethyl]-1,3-benzodioxole
CID 97081302
(2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid
CID 104875465
(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-cyclohexylpropanamide
CID 51727076

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide?
The IUPAC name of (2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide (CID 94025476) is (2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide.
What is the SMILES notation for (2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide?
The canonical SMILES for (2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide is C[C@@H](C(=O)NC1CC1)S(=O)(=O)Cc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide?
The InChIKey is IYKNIQUYNNNMSM-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16ClNO5S/c1-8(14(17)16-10-2-3-10)22(18,19)6-9-4-11(15)13-12(5-9)20-7-21-13/h4-5,8,10H,2-3,6-7H2,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide?
(2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide has a molecular weight of 345.80 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide is sourced from PubChem (CID 94025476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).