3-[[(1S)-2,2-dichlorocyclopropyl]methylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide

C14H21Cl2N3O2S — CID 25352213

IUPAC3-[[(1S)-2,2-dichlorocyclopropyl]methylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)N(C)C)cc1NC[C@@H]1CC1(Cl)Cl
InChIInChI=1S/C14H21Cl2N3O2S/c1-4-17-12-6-5-11(22(20,21)19(2)3)7-13(12)18-9-10-8-14(10,15)16/h5-7,10,17-18H,4,8-9H2,1-3H3/t10-/m0/s1
InChIKeyPVSPZMULGYUFQG-JTQLQIEISA-N
MW366.31 g/mol
LogP2.97
Rot. Bonds7

About 3-[[(1S)-2,2-dichlorocyclopropyl]methylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide

3-[[(1S)-2,2-dichlorocyclopropyl]methylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide (PubChem CID 25352213) has the molecular formula C14H21Cl2N3O2S and a molecular weight of 366.31 g/mol. Its IUPAC name is 3-[[(1S)-2,2-dichlorocyclopropyl]methylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(1S)-2,2-dichlorocyclopropyl]methylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide
PubChem CID25352213
Molecular FormulaC14H21Cl2N3O2S
Molecular Weight366.31 g/mol
Exact Mass365.07
IUPAC Name3-[[(1S)-2,2-dichlorocyclopropyl]methylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)N(C)C)cc1NC[C@@H]1CC1(Cl)Cl
InChIInChI=1S/C14H21Cl2N3O2S/c1-4-17-12-6-5-11(22(20,21)19(2)3)7-13(12)18-9-10-8-14(10,15)16/h5-7,10,17-18H,4,8-9H2,1-3H3/t10-/m0/s1
InChIKeyPVSPZMULGYUFQG-JTQLQIEISA-N
XLogP2.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-(dimethylsulfamoyl)-2-(ethylamino)anilino]acetate
CID 24541409
3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide
CID 112796691
4-(ethylamino)-3-[(3-fluorophenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 24541411
2-[5-(dimethylsulfamoyl)-2-(ethylamino)anilino]-N-(2-methylcyclohexyl)acetamide
CID 51160031
2-[5-(dimethylsulfamoyl)-2-(ethylamino)anilino]-N-(4-methylphenyl)acetamide
CID 9106509
4-[[5-(dimethylsulfamoyl)-2-(ethylamino)phenyl]sulfamoyl]benzoic acid
CID 24580673
N-[5-(dimethylsulfamoyl)-2-(ethylamino)phenyl]piperidine-3-carboxamide
CID 119266543
N-[5-(dimethylsulfamoyl)-2-(ethylamino)phenyl]-2-(4-methylphenyl)acetamide
CID 25343989
4-amino-N-[5-(dimethylsulfamoyl)-2-(ethylamino)phenyl]butanamide
CID 119266545
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide
CID 46677366
N-(4-bromo-2-fluorophenyl)-2-[5-(dimethylsulfamoyl)-2-(ethylamino)anilino]acetamide
CID 4884599
2-[5-(dimethylsulfamoyl)-2-(ethylamino)anilino]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 24533737

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-2,2-dichlorocyclopropyl]methylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[(1S)-2,2-dichlorocyclopropyl]methylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide (CID 25352213) is 3-[[(1S)-2,2-dichlorocyclopropyl]methylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[(1S)-2,2-dichlorocyclopropyl]methylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[(1S)-2,2-dichlorocyclopropyl]methylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide is CCNc1ccc(S(=O)(=O)N(C)C)cc1NC[C@@H]1CC1(Cl)Cl.
What is the InChIKey of 3-[[(1S)-2,2-dichlorocyclopropyl]methylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide?
The InChIKey is PVSPZMULGYUFQG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21Cl2N3O2S/c1-4-17-12-6-5-11(22(20,21)19(2)3)7-13(12)18-9-10-8-14(10,15)16/h5-7,10,17-18H,4,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of 3-[[(1S)-2,2-dichlorocyclopropyl]methylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide?
3-[[(1S)-2,2-dichlorocyclopropyl]methylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide has a molecular weight of 366.31 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-2,2-dichlorocyclopropyl]methylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 25352213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).