2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-(pyrrolidin-1-ylmethyl)benzoic acid

C25H27N3O5S — CID 21310880

IUPAC2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-(pyrrolidin-1-ylmethyl)benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(CN3CCCC3)cccc2C(=O)O)cc1
InChIInChI=1S/C25H27N3O5S/c1-33-21-9-11-22(12-10-21)34(31,32)28(17-19-6-5-13-26-16-19)24-20(18-27-14-2-3-15-27)7-4-8-23(24)25(29)30/h4-13,16H,2-3,14-15,17-18H2,1H3,(H,29,30)
InChIKeyNTKNMKJXRCRQKJ-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.78
Rot. Bonds9

About 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-(pyrrolidin-1-ylmethyl)benzoic acid

2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-(pyrrolidin-1-ylmethyl)benzoic acid (PubChem CID 21310880) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-(pyrrolidin-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-(pyrrolidin-1-ylmethyl)benzoic acid
PubChem CID21310880
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-(pyrrolidin-1-ylmethyl)benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(CN3CCCC3)cccc2C(=O)O)cc1
InChIInChI=1S/C25H27N3O5S/c1-33-21-9-11-22(12-10-21)34(31,32)28(17-19-6-5-13-26-16-19)24-20(18-27-14-2-3-15-27)7-4-8-23(24)25(29)30/h4-13,16H,2-3,14-15,17-18H2,1H3,(H,29,30)
InChIKeyNTKNMKJXRCRQKJ-UHFFFAOYSA-N
XLogP3.78
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-(pyrrolidin-1-ylmethyl)benzoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-(pyrrolidin-1-ylmethyl)benzoic acid (CID 21310880) is 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-(pyrrolidin-1-ylmethyl)benzoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-(pyrrolidin-1-ylmethyl)benzoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-(pyrrolidin-1-ylmethyl)benzoic acid is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(CN3CCCC3)cccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-(pyrrolidin-1-ylmethyl)benzoic acid?
The InChIKey is NTKNMKJXRCRQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-33-21-9-11-22(12-10-21)34(31,32)28(17-19-6-5-13-26-16-19)24-20(18-27-14-2-3-15-27)7-4-8-23(24)25(29)30/h4-13,16H,2-3,14-15,17-18H2,1H3,(H,29,30).
What are the key properties of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-(pyrrolidin-1-ylmethyl)benzoic acid?
2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-(pyrrolidin-1-ylmethyl)benzoic acid has a molecular weight of 481.57 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-(pyrrolidin-1-ylmethyl)benzoic acid is sourced from PubChem (CID 21310880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).