2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid

C18H28N4O5S — CID 50780998

IUPAC2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCC(C)CNC(=O)CN1CCN(c2ccc(NS(C)(=O)=O)c(C(=O)O)c2)CC1
InChIInChI=1S/C18H28N4O5S/c1-13(2)11-19-17(23)12-21-6-8-22(9-7-21)14-4-5-16(20-28(3,26)27)15(10-14)18(24)25/h4-5,10,13,20H,6-9,11-12H2,1-3H3,(H,19,23)(H,24,25)
InChIKeyGABPMAQQDFANEF-UHFFFAOYSA-N
MW412.51 g/mol
LogP0.65
Rot. Bonds8

About 2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid

2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid (PubChem CID 50780998) has the molecular formula C18H28N4O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
PubChem CID50780998
Molecular FormulaC18H28N4O5S
Molecular Weight412.51 g/mol
Exact Mass412.18
IUPAC Name2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCC(C)CNC(=O)CN1CCN(c2ccc(NS(C)(=O)=O)c(C(=O)O)c2)CC1
InChIInChI=1S/C18H28N4O5S/c1-13(2)11-19-17(23)12-21-6-8-22(9-7-21)14-4-5-16(20-28(3,26)27)15(10-14)18(24)25/h4-5,10,13,20H,6-9,11-12H2,1-3H3,(H,19,23)(H,24,25)
InChIKeyGABPMAQQDFANEF-UHFFFAOYSA-N
XLogP0.65
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50780906
2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 46325222
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid
CID 50781041
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 8587824
2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50782397
2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50782268
2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50782266
2-[4-[2-(2,2-diphenylethylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 30737553
2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid
CID 46325343
2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50781011
N-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 109002098
2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50782545

Frequently Asked Questions

What is the IUPAC name of 2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid (CID 50780998) is 2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid is CC(C)CNC(=O)CN1CCN(c2ccc(NS(C)(=O)=O)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The InChIKey is GABPMAQQDFANEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5S/c1-13(2)11-19-17(23)12-21-6-8-22(9-7-21)14-4-5-16(20-28(3,26)27)15(10-14)18(24)25/h4-5,10,13,20H,6-9,11-12H2,1-3H3,(H,19,23)(H,24,25).
What are the key properties of 2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid has a molecular weight of 412.51 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50780998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).