acetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide

C23H30ClNO4S — CID 162054654

IUPACacetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide
SMILESCC(=O)O.CCc1ccc(CC2(CNS(=O)(=O)c3ccc(Cl)cc3)CCCC2)cc1
InChIInChI=1S/C21H26ClNO2S.C2H4O2/c1-2-17-5-7-18(8-6-17)15-21(13-3-4-14-21)16-23-26(24,25)20-11-9-19(22)10-12-20;1-2(3)4/h5-12,23H,2-4,13-16H2,1H3;1H3,(H,3,4)
InChIKeyXLQQXRVVKHIWQC-UHFFFAOYSA-N
MW452.02 g/mol
LogP5.07
Rot. Bonds7

About acetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide

acetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide (PubChem CID 162054654) has the molecular formula C23H30ClNO4S and a molecular weight of 452.02 g/mol. Its IUPAC name is acetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Nameacetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide
PubChem CID162054654
Molecular FormulaC23H30ClNO4S
Molecular Weight452.02 g/mol
Exact Mass451.16
IUPAC Nameacetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide
SMILESCC(=O)O.CCc1ccc(CC2(CNS(=O)(=O)c3ccc(Cl)cc3)CCCC2)cc1
InChIInChI=1S/C21H26ClNO2S.C2H4O2/c1-2-17-5-7-18(8-6-17)15-21(13-3-4-14-21)16-23-26(24,25)20-11-9-19(22)10-12-20;1-2(3)4/h5-12,23H,2-4,13-16H2,1H3;1H3,(H,3,4)
InChIKeyXLQQXRVVKHIWQC-UHFFFAOYSA-N
XLogP5.07
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.02
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[[1-[[3-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide
CID 11976887
4-acetyl-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide;3-chloro-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide
CID 159372303
2-[4-[[1-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid
CID 18999492
4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114758607
N-[4-[[1-(hydroxymethyl)cyclopentyl]methylsulfamoyl]phenyl]acetamide
CID 110642376
N-[4-[[1-(hydroxymethyl)cyclohexyl]methylsulfamoyl]phenyl]acetamide
CID 110292661
4-chloro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 6737413
4-chloro-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 3749780
methyl 2-[4-[1-[[(4-chlorophenyl)sulfonylamino]methyl]cyclopropyl]phenyl]acetate
CID 18999568
4-ethyl-N-[1-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 55082213
2-[(4-ethylphenyl)sulfonylamino]acetic acid
CID 757399
N-[2-(4-chlorophenyl)-2-hydroxypropyl]-4-ethylbenzenesulfonamide
CID 110291567

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide?
The IUPAC name of acetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide (CID 162054654) is acetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide.
What is the SMILES notation for acetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide?
The canonical SMILES for acetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide is CC(=O)O.CCc1ccc(CC2(CNS(=O)(=O)c3ccc(Cl)cc3)CCCC2)cc1.
What is the InChIKey of acetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide?
The InChIKey is XLQQXRVVKHIWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO2S.C2H4O2/c1-2-17-5-7-18(8-6-17)15-21(13-3-4-14-21)16-23-26(24,25)20-11-9-19(22)10-12-20;1-2(3)4/h5-12,23H,2-4,13-16H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide?
acetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide has a molecular weight of 452.02 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide is sourced from PubChem (CID 162054654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).