3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide

C14H21ClN2O2S — CID 107091147

IUPAC3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC2CC2)c(Cl)c1
InChIInChI=1S/C14H21ClN2O2S/c1-3-17(4-2)20(18,19)13-8-5-11(14(15)9-13)10-16-12-6-7-12/h5,8-9,12,16H,3-4,6-7,10H2,1-2H3
InChIKeyOKEYFUBOTALNIZ-UHFFFAOYSA-N
MW316.85 g/mol
LogP2.62
Rot. Bonds7

About 3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide

3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide (PubChem CID 107091147) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide
PubChem CID107091147
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC2CC2)c(Cl)c1
InChIInChI=1S/C14H21ClN2O2S/c1-3-17(4-2)20(18,19)13-8-5-11(14(15)9-13)10-16-12-6-7-12/h5,8-9,12,16H,3-4,6-7,10H2,1-2H3
InChIKeyOKEYFUBOTALNIZ-UHFFFAOYSA-N
XLogP2.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(cyclopropylamino)methyl]-N-propylbenzenesulfonamide
CID 107091304
3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide
CID 106058257
N-[(2-chloro-4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopropanamine
CID 107091138
N-[(2-chloro-4-piperidin-1-ylsulfonylphenyl)methyl]cyclopropanamine
CID 107091179
3-chloro-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)benzenesulfonamide
CID 107091207
N-[[2-chloro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]cyclopropanamine
CID 107091372
3-chloro-N-ethyl-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 107091204
3-chloro-N-ethyl-N-propan-2-yl-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 107091216
1-[(2,4-dichlorophenyl)methyl]-3-[[4-(diethylsulfamoyl)phenyl]methyl]urea
CID 55473112
3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide
CID 107091188
3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline
CID 114064593
3-chloro-N,N-bis(cyclopropylmethyl)-4-(hydroxymethyl)benzenesulfonamide
CID 107090799

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide (CID 107091147) is 3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(CNC2CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is OKEYFUBOTALNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-3-17(4-2)20(18,19)13-8-5-11(14(15)9-13)10-16-12-6-7-12/h5,8-9,12,16H,3-4,6-7,10H2,1-2H3.
What are the key properties of 3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide?
3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 316.85 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 107091147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).