2-[4-[[1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid

C27H32N2O4S — CID 18999636

IUPAC2-[4-[[1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCC3(Cc4ccc(CC(=O)O)cc4)CCCC3)cccc12
InChIInChI=1S/C27H32N2O4S/c1-29(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)28-19-27(15-3-4-16-27)18-21-13-11-20(12-14-21)17-26(30)31/h5-14,28H,3-4,15-19H2,1-2H3,(H,30,31)
InChIKeyBBBMUQIZUQBJSD-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.61
Rot. Bonds9

About 2-[4-[[1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid

2-[4-[[1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid (PubChem CID 18999636) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-[4-[[1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid
PubChem CID18999636
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name2-[4-[[1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCC3(Cc4ccc(CC(=O)O)cc4)CCCC3)cccc12
InChIInChI=1S/C27H32N2O4S/c1-29(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)28-19-27(15-3-4-16-27)18-21-13-11-20(12-14-21)17-26(30)31/h5-14,28H,3-4,15-19H2,1-2H3,(H,30,31)
InChIKeyBBBMUQIZUQBJSD-UHFFFAOYSA-N
XLogP4.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid (CID 18999636) is 2-[4-[[1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid is CN(C)c1cccc2c(S(=O)(=O)NCC3(Cc4ccc(CC(=O)O)cc4)CCCC3)cccc12.
What is the InChIKey of 2-[4-[[1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid?
The InChIKey is BBBMUQIZUQBJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-29(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)28-19-27(15-3-4-16-27)18-21-13-11-20(12-14-21)17-26(30)31/h5-14,28H,3-4,15-19H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[[1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid?
2-[4-[[1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid has a molecular weight of 480.63 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid is sourced from PubChem (CID 18999636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).