3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide

C14H17ClN2O3S — CID 95312101

IUPAC3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
SMILESN#CCCN(C[C@H]1CCOC1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H17ClN2O3S/c15-13-3-1-4-14(9-13)21(18,19)17(7-2-6-16)10-12-5-8-20-11-12/h1,3-4,9,12H,2,5,7-8,10-11H2/t12-/m1/s1
InChIKeyKNIYNDKHXOUNKC-GFCCVEGCSA-N
MW328.82 g/mol
LogP2.28
Rot. Bonds6

About 3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide

3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide (PubChem CID 95312101) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
PubChem CID95312101
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
SMILESN#CCCN(C[C@H]1CCOC1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H17ClN2O3S/c15-13-3-1-4-14(9-13)21(18,19)17(7-2-6-16)10-12-5-8-20-11-12/h1,3-4,9,12H,2,5,7-8,10-11H2/t12-/m1/s1
InChIKeyKNIYNDKHXOUNKC-GFCCVEGCSA-N
XLogP2.28
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 3731501
N-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide
CID 95598099
3,4-difluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide
CID 91905715
3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
CID 75373487
3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3688495
4-amino-3,5-dichloro-N-(2-cyanoethyl)-N-(cyclopropylmethyl)benzenesulfonamide
CID 56807006
3,4-dimethyl-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide
CID 91915434
3-acetyl-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61253542
3-[(4-chloro-2-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
CID 100637311
2-bromo-N-(2-cyanoethyl)-4-(2-oxabicyclo[3.1.1]heptan-1-ylmethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 167919814
5-chloro-2-methoxy-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide
CID 91905709
4-ethyl-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide
CID 91905703

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide (CID 95312101) is 3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide is N#CCCN(C[C@H]1CCOC1)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide?
The InChIKey is KNIYNDKHXOUNKC-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c15-13-3-1-4-14(9-13)21(18,19)17(7-2-6-16)10-12-5-8-20-11-12/h1,3-4,9,12H,2,5,7-8,10-11H2/t12-/m1/s1.
What are the key properties of 3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide?
3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide has a molecular weight of 328.82 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 95312101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).