1-N-benzyl-4-N-cyclopentyl-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide

C27H31FN2O4S2 — CID 3189960

IUPAC1-N-benzyl-4-N-cyclopentyl-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2F)C2CCCC2)cc1
InChIInChI=1S/C27H31FN2O4S2/c1-2-29(20-22-10-4-3-5-11-22)35(31,32)25-16-18-26(19-17-25)36(33,34)30(24-13-7-8-14-24)21-23-12-6-9-15-27(23)28/h3-6,9-12,15-19,24H,2,7-8,13-14,20-21H2,1H3
InChIKeyLTNNEMIVUPFRFK-UHFFFAOYSA-N
MW530.69 g/mol
LogP5.17
Rot. Bonds10

About 1-N-benzyl-4-N-cyclopentyl-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide

1-N-benzyl-4-N-cyclopentyl-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide (PubChem CID 3189960) has the molecular formula C27H31FN2O4S2 and a molecular weight of 530.69 g/mol. Its IUPAC name is 1-N-benzyl-4-N-cyclopentyl-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-benzyl-4-N-cyclopentyl-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide
PubChem CID3189960
Molecular FormulaC27H31FN2O4S2
Molecular Weight530.69 g/mol
Exact Mass530.17
IUPAC Name1-N-benzyl-4-N-cyclopentyl-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2F)C2CCCC2)cc1
InChIInChI=1S/C27H31FN2O4S2/c1-2-29(20-22-10-4-3-5-11-22)35(31,32)25-16-18-26(19-17-25)36(33,34)30(24-13-7-8-14-24)21-23-12-6-9-15-27(23)28/h3-6,9-12,15-19,24H,2,7-8,13-14,20-21H2,1H3
InChIKeyLTNNEMIVUPFRFK-UHFFFAOYSA-N
XLogP5.17
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-N-benzyl-4-N-cyclopentyl-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide with MolForge

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Related Compounds

N-benzyl-N-ethylbenzenesulfonamide
CID 668950
N-benzyl-4-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-ethylbenzenesulfonamide
CID 3226867
1-N-benzyl-4-N-[[4-[2-[[benzyl-[4-[benzyl(ethyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-pyridinyl]phenyl]methyl]-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 135230160
1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide
CID 1167043
1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(2-piperidin-4-ylethyl)benzene-1,4-disulfonamide
CID 155274293
N-benzyl-N-cyclopentyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 6551567
3-(aminomethyl)-N-cyclopentyl-N-ethyl-4-fluorobenzenesulfonamide
CID 63287839
N-cyclopropyl-5-ethyl-N-[(2-fluorophenyl)methyl]thiophene-2-sulfonamide
CID 55904602
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide
CID 1177024
N-cyclopentyl-N-ethyl-4-ethylsulfonylbenzenesulfonamide
CID 87024719
N-benzyl-N-cyclopropyl-4-(trifluoromethoxy)benzenesulfonamide
CID 24663515
N-benzyl-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 35767176

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-4-N-cyclopentyl-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide?
The IUPAC name of 1-N-benzyl-4-N-cyclopentyl-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide (CID 3189960) is 1-N-benzyl-4-N-cyclopentyl-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-benzyl-4-N-cyclopentyl-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-benzyl-4-N-cyclopentyl-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2F)C2CCCC2)cc1.
What is the InChIKey of 1-N-benzyl-4-N-cyclopentyl-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide?
The InChIKey is LTNNEMIVUPFRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4S2/c1-2-29(20-22-10-4-3-5-11-22)35(31,32)25-16-18-26(19-17-25)36(33,34)30(24-13-7-8-14-24)21-23-12-6-9-15-27(23)28/h3-6,9-12,15-19,24H,2,7-8,13-14,20-21H2,1H3.
What are the key properties of 1-N-benzyl-4-N-cyclopentyl-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide?
1-N-benzyl-4-N-cyclopentyl-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide has a molecular weight of 530.69 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4-N-cyclopentyl-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 3189960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).