2,4,5-trimethyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide

C19H27N5O2S — CID 122321099

IUPAC2,4,5-trimethyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCNc2cc(N3CCCC3)cnn2)cc1C
InChIInChI=1S/C19H27N5O2S/c1-14-10-16(3)18(11-15(14)2)27(25,26)22-7-6-20-19-12-17(13-21-23-19)24-8-4-5-9-24/h10-13,22H,4-9H2,1-3H3,(H,20,23)
InChIKeyLMRLZRFCNSUPFF-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.39
Rot. Bonds7

About 2,4,5-trimethyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide

2,4,5-trimethyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide (PubChem CID 122321099) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 2,4,5-trimethyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trimethyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
PubChem CID122321099
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name2,4,5-trimethyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCNc2cc(N3CCCC3)cnn2)cc1C
InChIInChI=1S/C19H27N5O2S/c1-14-10-16(3)18(11-15(14)2)27(25,26)22-7-6-20-19-12-17(13-21-23-19)24-8-4-5-9-24/h10-13,22H,4-9H2,1-3H3,(H,20,23)
InChIKeyLMRLZRFCNSUPFF-UHFFFAOYSA-N
XLogP2.39
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
CID 122321369
3-methyl-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
CID 122321478
4-methoxy-2,5-dimethyl-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide
CID 122354618
1-ethyl-2-methyl-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122321748
1-methyl-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122321727
N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-phenylbenzenesulfonamide
CID 122321493
5-methyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122321196
N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 122321788
3-chloro-4-fluoro-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
CID 122321698
N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122321494
2,2-dimethyl-3-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]propan-1-ol
CID 70943149
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,4,5-trimethylbenzenesulfonamide
CID 121072620

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 2,4,5-trimethyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide (CID 122321099) is 2,4,5-trimethyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trimethyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trimethyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCCNc2cc(N3CCCC3)cnn2)cc1C.
What is the InChIKey of 2,4,5-trimethyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is LMRLZRFCNSUPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-14-10-16(3)18(11-15(14)2)27(25,26)22-7-6-20-19-12-17(13-21-23-19)24-8-4-5-9-24/h10-13,22H,4-9H2,1-3H3,(H,20,23).
What are the key properties of 2,4,5-trimethyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide?
2,4,5-trimethyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 389.53 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122321099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).