1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid

C17H22N2O5S — CID 97337411

IUPAC1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NC2(C(=O)O)CC2)cc1
InChIInChI=1S/C17H22N2O5S/c1-12-4-2-3-11-19(12)25(23,24)14-7-5-13(6-8-14)15(20)18-17(9-10-17)16(21)22/h5-8,12H,2-4,9-11H2,1H3,(H,18,20)(H,21,22)/t12-/m0/s1
InChIKeyKCFYBGTXIRUUKM-LBPRGKRZSA-N
MW366.44 g/mol
LogP1.60
Rot. Bonds5

About 1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid

1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 97337411) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid
PubChem CID97337411
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NC2(C(=O)O)CC2)cc1
InChIInChI=1S/C17H22N2O5S/c1-12-4-2-3-11-19(12)25(23,24)14-7-5-13(6-8-14)15(20)18-17(9-10-17)16(21)22/h5-8,12H,2-4,9-11H2,1H3,(H,18,20)(H,21,22)/t12-/m0/s1
InChIKeyKCFYBGTXIRUUKM-LBPRGKRZSA-N
XLogP1.60
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
N-(4-chloro-2-methylphenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8780251
N-(1-amino-2-methylpropan-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119524840
N-(4-chlorophenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8762440
N-(3-acetylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9095769
(2-methylpiperidin-1-yl)-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 631597
N-(3-aminopropyl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119408692
4-(2-methylpiperidin-1-yl)sulfonyl-N-(2-phenylphenyl)benzamide
CID 112789629
4-(2-methylpiperidin-1-yl)sulfonyl-N-naphthalen-2-ylbenzamide
CID 3267062
N-(2-methoxyphenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 999491
4-(2-methylpiperidin-1-yl)sulfonyl-N-(5-methyl-2-pyridinyl)benzamide
CID 51274530
N-[2-(methylamino)propyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 120832996

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid (CID 97337411) is 1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid is C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NC2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is KCFYBGTXIRUUKM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-12-4-2-3-11-19(12)25(23,24)14-7-5-13(6-8-14)15(20)18-17(9-10-17)16(21)22/h5-8,12H,2-4,9-11H2,1H3,(H,18,20)(H,21,22)/t12-/m0/s1.
What are the key properties of 1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid?
1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 97337411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).