4-[4-[(2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzoic acid

C21H25NO4S — CID 71082450

IUPAC4-[4-[(2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzoic acid
SMILESCC(C)S(=O)(=O)N[C@H]1CCCC1c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H25NO4S/c1-14(2)27(25,26)22-20-5-3-4-19(20)17-10-6-15(7-11-17)16-8-12-18(13-9-16)21(23)24/h6-14,19-20,22H,3-5H2,1-2H3,(H,23,24)/t19?,20-/m0/s1
InChIKeySIVKQDWXUFFOEC-ANYOKISRSA-N
MW387.50 g/mol
LogP4.02
Rot. Bonds6

About 4-[4-[(2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzoic acid

4-[4-[(2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzoic acid (PubChem CID 71082450) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzoic acid
PubChem CID71082450
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name4-[4-[(2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzoic acid
SMILESCC(C)S(=O)(=O)N[C@H]1CCCC1c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H25NO4S/c1-14(2)27(25,26)22-20-5-3-4-19(20)17-10-6-15(7-11-17)16-8-12-18(13-9-16)21(23)24/h6-14,19-20,22H,3-5H2,1-2H3,(H,23,24)/t19?,20-/m0/s1
InChIKeySIVKQDWXUFFOEC-ANYOKISRSA-N
XLogP4.02
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzoic acid (CID 71082450) is 4-[4-[(2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzoic acid is CC(C)S(=O)(=O)N[C@H]1CCCC1c1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[(2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzoic acid?
The InChIKey is SIVKQDWXUFFOEC-ANYOKISRSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-14(2)27(25,26)22-20-5-3-4-19(20)17-10-6-15(7-11-17)16-8-12-18(13-9-16)21(23)24/h6-14,19-20,22H,3-5H2,1-2H3,(H,23,24)/t19?,20-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzoic acid?
4-[4-[(2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzoic acid has a molecular weight of 387.50 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzoic acid is sourced from PubChem (CID 71082450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).