N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide

C26H36ClN3O4S — CID 93128857

IUPACN-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
SMILESCN(C)c1ccc(NC(=O)CC(C)(C)C)cc1CN(C[C@H]1CCCO1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C26H36ClN3O4S/c1-26(2,3)16-25(31)28-21-11-12-24(29(4)5)19(14-21)17-30(18-22-9-7-13-34-22)35(32,33)23-10-6-8-20(27)15-23/h6,8,10-12,14-15,22H,7,9,13,16-18H2,1-5H3,(H,28,31)/t22-/m1/s1
InChIKeyTZLRDNJQVGOIAW-JOCHJYFZSA-N
MW522.11 g/mol
LogP5.15
Rot. Bonds9

About N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide

N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide (PubChem CID 93128857) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 g/mol. Its IUPAC name is N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
PubChem CID93128857
Molecular FormulaC26H36ClN3O4S
Molecular Weight522.11 g/mol
Exact Mass521.21
IUPAC NameN-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
SMILESCN(C)c1ccc(NC(=O)CC(C)(C)C)cc1CN(C[C@H]1CCCO1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C26H36ClN3O4S/c1-26(2,3)16-25(31)28-21-11-12-24(29(4)5)19(14-21)17-30(18-22-9-7-13-34-22)35(32,33)23-10-6-8-20(27)15-23/h6,8,10-12,14-15,22H,7,9,13,16-18H2,1-5H3,(H,28,31)/t22-/m1/s1
InChIKeyTZLRDNJQVGOIAW-JOCHJYFZSA-N
XLogP5.15
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.11
LogP ≤ 55.15
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-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide
CID 93128846
2-chloro-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128725
N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128683
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
N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 93019489
N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93019490
N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93019498
N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]methyl]phenyl]benzamide
CID 42882334
N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide
CID 93019493
N-[[2-(dimethylamino)-5-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 93019555

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide (CID 93128857) is N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide is CN(C)c1ccc(NC(=O)CC(C)(C)C)cc1CN(C[C@H]1CCCO1)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide?
The InChIKey is TZLRDNJQVGOIAW-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H36ClN3O4S/c1-26(2,3)16-25(31)28-21-11-12-24(29(4)5)19(14-21)17-30(18-22-9-7-13-34-22)35(32,33)23-10-6-8-20(27)15-23/h6,8,10-12,14-15,22H,7,9,13,16-18H2,1-5H3,(H,28,31)/t22-/m1/s1.
What are the key properties of N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide?
N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide has a molecular weight of 522.11 g/mol, XLogP of 5.15, 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-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 93128857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).