3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline

C14H22ClN3O2S — CID 62886779

IUPAC3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline
SMILESCc1c(N)cc(S(=O)(=O)N2CCCC2CN(C)C)cc1Cl
InChIInChI=1S/C14H22ClN3O2S/c1-10-13(15)7-12(8-14(10)16)21(19,20)18-6-4-5-11(18)9-17(2)3/h7-8,11H,4-6,9,16H2,1-3H3
InChIKeyGOLSAJOXTOUOEW-UHFFFAOYSA-N
MW331.87 g/mol
LogP1.95
Rot. Bonds4

About 3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline

3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline (PubChem CID 62886779) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline.

Molecular Properties

Compound Name3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline
PubChem CID62886779
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline
SMILESCc1c(N)cc(S(=O)(=O)N2CCCC2CN(C)C)cc1Cl
InChIInChI=1S/C14H22ClN3O2S/c1-10-13(15)7-12(8-14(10)16)21(19,20)18-6-4-5-11(18)9-17(2)3/h7-8,11H,4-6,9,16H2,1-3H3
InChIKeyGOLSAJOXTOUOEW-UHFFFAOYSA-N
XLogP1.95
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline
CID 116791826
3-[1-(3-amino-5-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469506
2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol
CID 62885207
5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline
CID 62886601
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-methylaniline
CID 62885554
4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline
CID 62886965
3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline
CID 62937558
4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline
CID 106491736
2-chloro-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 113288410
1-[1-(4-hydrazinylphenyl)sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62887801
1-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperidin-3-ol
CID 43502770
[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988761

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline?
The IUPAC name of 3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline (CID 62886779) is 3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline.
What is the SMILES notation for 3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline?
The canonical SMILES for 3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline is Cc1c(N)cc(S(=O)(=O)N2CCCC2CN(C)C)cc1Cl.
What is the InChIKey of 3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline?
The InChIKey is GOLSAJOXTOUOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-10-13(15)7-12(8-14(10)16)21(19,20)18-6-4-5-11(18)9-17(2)3/h7-8,11H,4-6,9,16H2,1-3H3.
What are the key properties of 3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline?
3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline has a molecular weight of 331.87 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline is sourced from PubChem (CID 62886779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).