4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid

C27H30N4O6S — CID 67038828

IUPAC4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(=O)Nc4ccc(C(=O)O)cc4)CC3)cc2)cc1
InChIInChI=1S/C27H30N4O6S/c1-38(35,36)30-23-8-12-25(13-9-23)37-24-10-2-19(3-11-24)18-31-16-14-22(15-17-31)29-27(34)28-21-6-4-20(5-7-21)26(32)33/h2-13,22,30H,14-18H2,1H3,(H,32,33)(H2,28,29,34)
InChIKeyCHHZBBWWAJZIFV-UHFFFAOYSA-N
MW538.63 g/mol
LogP4.33
Rot. Bonds9

About 4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid

4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid (PubChem CID 67038828) has the molecular formula C27H30N4O6S and a molecular weight of 538.63 g/mol. Its IUPAC name is 4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid
PubChem CID67038828
Molecular FormulaC27H30N4O6S
Molecular Weight538.63 g/mol
Exact Mass538.19
IUPAC Name4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(=O)Nc4ccc(C(=O)O)cc4)CC3)cc2)cc1
InChIInChI=1S/C27H30N4O6S/c1-38(35,36)30-23-8-12-25(13-9-23)37-24-10-2-19(3-11-24)18-31-16-14-22(15-17-31)29-27(34)28-21-6-4-20(5-7-21)26(32)33/h2-13,22,30H,14-18H2,1H3,(H,32,33)(H2,28,29,34)
InChIKeyCHHZBBWWAJZIFV-UHFFFAOYSA-N
XLogP4.33
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid with MolForge

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Related Compounds

1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038572
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
CID 67038164
1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037946
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride
CID 87244873
1-(2-cyclohexylethyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038433
1-(2-hydroxybutyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037896
3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride
CID 67038765
3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea
CID 142676971
N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 67037740
1-butyl-3-cyclopropyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038842
N-tert-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]propanamide
CID 142676975
1-butyl-1-cyclopentyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676893

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid (CID 67038828) is 4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(=O)Nc4ccc(C(=O)O)cc4)CC3)cc2)cc1.
What is the InChIKey of 4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid?
The InChIKey is CHHZBBWWAJZIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6S/c1-38(35,36)30-23-8-12-25(13-9-23)37-24-10-2-19(3-11-24)18-31-16-14-22(15-17-31)29-27(34)28-21-6-4-20(5-7-21)26(32)33/h2-13,22,30H,14-18H2,1H3,(H,32,33)(H2,28,29,34).
What are the key properties of 4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid?
4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid has a molecular weight of 538.63 g/mol, XLogP of 4.33, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 67038828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).