N-[2-(aminomethyl)-6-[N-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide

C21H23N7O2S — CID 174729007

IUPACN-[2-(aminomethyl)-6-[N-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(CN)cccc1N(c1ccccc1)c1ncnc2nc[nH]c12
InChIInChI=1S/C21H23N7O2S/c1-2-11-31(29,30)27-18-15(12-22)7-6-10-17(18)28(16-8-4-3-5-9-16)21-19-20(24-13-23-19)25-14-26-21/h3-10,13-14,27H,2,11-12,22H2,1H3,(H,23,24,25,26)
InChIKeyNYGHUFFNFHPFHP-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.43
Rot. Bonds8

About N-[2-(aminomethyl)-6-[N-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide

N-[2-(aminomethyl)-6-[N-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide (PubChem CID 174729007) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[2-(aminomethyl)-6-[N-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)-6-[N-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide
PubChem CID174729007
Molecular FormulaC21H23N7O2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC NameN-[2-(aminomethyl)-6-[N-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(CN)cccc1N(c1ccccc1)c1ncnc2nc[nH]c12
InChIInChI=1S/C21H23N7O2S/c1-2-11-31(29,30)27-18-15(12-22)7-6-10-17(18)28(16-8-4-3-5-9-16)21-19-20(24-13-23-19)25-14-26-21/h3-10,13-14,27H,2,11-12,22H2,1H3,(H,23,24,25,26)
InChIKeyNYGHUFFNFHPFHP-UHFFFAOYSA-N
XLogP3.43
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-6-[N-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-(aminomethyl)-6-[N-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide (CID 174729007) is N-[2-(aminomethyl)-6-[N-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-(aminomethyl)-6-[N-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-(aminomethyl)-6-[N-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(CN)cccc1N(c1ccccc1)c1ncnc2nc[nH]c12.
What is the InChIKey of N-[2-(aminomethyl)-6-[N-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide?
The InChIKey is NYGHUFFNFHPFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S/c1-2-11-31(29,30)27-18-15(12-22)7-6-10-17(18)28(16-8-4-3-5-9-16)21-19-20(24-13-23-19)25-14-26-21/h3-10,13-14,27H,2,11-12,22H2,1H3,(H,23,24,25,26).
What are the key properties of N-[2-(aminomethyl)-6-[N-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide?
N-[2-(aminomethyl)-6-[N-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide has a molecular weight of 437.53 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-6-[N-(7H-purin-6-yl)anilino]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 174729007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).