N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide

C23H27N5O3S — CID 121074870

IUPACN-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C23H27N5O3S/c1-18-26-22(17-23(27-18)28-15-5-6-16-28)24-13-14-25-32(29,30)21-11-9-20(10-12-21)31-19-7-3-2-4-8-19/h2-4,7-12,17,25H,5-6,13-16H2,1H3,(H,24,26,27)
InChIKeySODRXKDORDHBMW-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.57
Rot. Bonds9

About N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide

N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide (PubChem CID 121074870) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
PubChem CID121074870
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C23H27N5O3S/c1-18-26-22(17-23(27-18)28-15-5-6-16-28)24-13-14-25-32(29,30)21-11-9-20(10-12-21)31-19-7-3-2-4-8-19/h2-4,7-12,17,25H,5-6,13-16H2,1H3,(H,24,26,27)
InChIKeySODRXKDORDHBMW-UHFFFAOYSA-N
XLogP3.57
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122326376
2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122294053
2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122326649
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122294028
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122315452
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide
CID 121074012
2-methoxy-5-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]benzamide
CID 122294038
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122294021
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-phenoxyacetamide
CID 122326280
4-tert-butyl-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 90492572
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 121074909
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-phenoxyethanesulfonamide
CID 122294281

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide (CID 121074870) is N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide is Cc1nc(NCCNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc(N2CCCC2)n1.
What is the InChIKey of N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide?
The InChIKey is SODRXKDORDHBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-18-26-22(17-23(27-18)28-15-5-6-16-28)24-13-14-25-32(29,30)21-11-9-20(10-12-21)31-19-7-3-2-4-8-19/h2-4,7-12,17,25H,5-6,13-16H2,1H3,(H,24,26,27).
What are the key properties of N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide?
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide has a molecular weight of 453.57 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 121074870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).