N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide

C22H31N3O3S — CID 43956567

IUPACN-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCOCC2)cc1C
InChIInChI=1S/C22H31N3O3S/c1-17-5-10-21(15-18(17)2)29(26,27)23-16-22(25-11-13-28-14-12-25)19-6-8-20(9-7-19)24(3)4/h5-10,15,22-23H,11-14,16H2,1-4H3
InChIKeyBWONEDQVZATCJV-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.72
Rot. Bonds7

About N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide

N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 43956567) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide
PubChem CID43956567
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCOCC2)cc1C
InChIInChI=1S/C22H31N3O3S/c1-17-5-10-21(15-18(17)2)29(26,27)23-16-22(25-11-13-28-14-12-25)19-6-8-20(9-7-19)24(3)4/h5-10,15,22-23H,11-14,16H2,1-4H3
InChIKeyBWONEDQVZATCJV-UHFFFAOYSA-N
XLogP2.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide
CID 7498006
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 7498345
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2,4,5-trimethylbenzenesulfonamide
CID 7498215
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-ethylbenzenesulfonamide
CID 7498227
N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide
CID 18564971
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]ethanesulfonamide
CID 7498187
N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methylpropane-1-sulfonamide
CID 43956592
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43957097
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]naphthalene-2-sulfonamide
CID 7498084
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 27476690
N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16831463
4-fluoro-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 42912963

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide (CID 43956567) is N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCOCC2)cc1C.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is BWONEDQVZATCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-17-5-10-21(15-18(17)2)29(26,27)23-16-22(25-11-13-28-14-12-25)19-6-8-20(9-7-19)24(3)4/h5-10,15,22-23H,11-14,16H2,1-4H3.
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide?
N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 417.58 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 43956567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).