2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

C25H30ClN3O4S — CID 70816208

IUPAC2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccc2)cc1.Cl
InChIInChI=1S/C25H29N3O4S.ClH/c1-25(2,3)20-14-12-19(13-15-20)17-28(33(31,32)22-9-5-4-6-10-22)18-21-8-7-11-23(27-21)26-16-24(29)30;/h4-15H,16-18H2,1-3H3,(H,26,27)(H,29,30);1H
InChIKeyLBJKNVNZUIKUTD-UHFFFAOYSA-N
MW504.05 g/mol
LogP4.69
Rot. Bonds9

About 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 70816208) has the molecular formula C25H30ClN3O4S and a molecular weight of 504.05 g/mol. Its IUPAC name is 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
PubChem CID70816208
Molecular FormulaC25H30ClN3O4S
Molecular Weight504.05 g/mol
Exact Mass503.16
IUPAC Name2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccc2)cc1.Cl
InChIInChI=1S/C25H29N3O4S.ClH/c1-25(2,3)20-14-12-19(13-15-20)17-28(33(31,32)22-9-5-4-6-10-22)18-21-8-7-11-23(27-21)26-16-24(29)30;/h4-15H,16-18H2,1-3H3,(H,26,27)(H,29,30);1H
InChIKeyLBJKNVNZUIKUTD-UHFFFAOYSA-N
XLogP4.69
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.05
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (CID 70816208) is 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccc2)cc1.Cl.
What is the InChIKey of 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The InChIKey is LBJKNVNZUIKUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S.ClH/c1-25(2,3)20-14-12-19(13-15-20)17-28(33(31,32)22-9-5-4-6-10-22)18-21-8-7-11-23(27-21)26-16-24(29)30;/h4-15H,16-18H2,1-3H3,(H,26,27)(H,29,30);1H.
What are the key properties of 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 504.05 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 70816208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).