N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide

C24H32ClN3O4S — CID 93128846

IUPACN-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N(C)C)c(CN(C[C@@H]2CCCO2)S(=O)(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H32ClN3O4S/c1-17(2)24(29)26-20-10-11-23(27(3)4)18(13-20)15-28(16-21-8-6-12-32-21)33(30,31)22-9-5-7-19(25)14-22/h5,7,9-11,13-14,17,21H,6,8,12,15-16H2,1-4H3,(H,26,29)/t21-/m0/s1
InChIKeyDUUUYFIHNFTXIT-NRFANRHFSA-N
MW494.06 g/mol
LogP4.37
Rot. Bonds9

About N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide

N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide (PubChem CID 93128846) has the molecular formula C24H32ClN3O4S and a molecular weight of 494.06 g/mol. Its IUPAC name is N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide
PubChem CID93128846
Molecular FormulaC24H32ClN3O4S
Molecular Weight494.06 g/mol
Exact Mass493.18
IUPAC NameN-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N(C)C)c(CN(C[C@@H]2CCCO2)S(=O)(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H32ClN3O4S/c1-17(2)24(29)26-20-10-11-23(27(3)4)18(13-20)15-28(16-21-8-6-12-32-21)33(30,31)22-9-5-7-19(25)14-22/h5,7,9-11,13-14,17,21H,6,8,12,15-16H2,1-4H3,(H,26,29)/t21-/m0/s1
InChIKeyDUUUYFIHNFTXIT-NRFANRHFSA-N
XLogP4.37
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 93128850
N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
CID 93128857
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 93128837
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide
CID 93128833
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propanamide
CID 129419023
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanamide
CID 52872489
4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189851
N-(3-chlorophenyl)sulfonyl-2-(oxolan-2-ylmethoxy)propanamide
CID 71884570
(2R)-N-(3-chlorophenyl)sulfonyl-2-[[(2S)-oxolan-2-yl]methoxy]propanamide
CID 95269990
2-chloro-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128725
3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 52507120
3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 1094236

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide (CID 93128846) is N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N(C)C)c(CN(C[C@@H]2CCCO2)S(=O)(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide?
The InChIKey is DUUUYFIHNFTXIT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32ClN3O4S/c1-17(2)24(29)26-20-10-11-23(27(3)4)18(13-20)15-28(16-21-8-6-12-32-21)33(30,31)22-9-5-7-19(25)14-22/h5,7,9-11,13-14,17,21H,6,8,12,15-16H2,1-4H3,(H,26,29)/t21-/m0/s1.
What are the key properties of N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide?
N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide has a molecular weight of 494.06 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide is sourced from PubChem (CID 93128846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).