5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

C19H30N4O4S — CID 92887974

IUPAC5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESCN(C)S(=O)(=O)Nc1ccc(N2CCC[C@@H](CN3CCCC3)C2)c(C(=O)O)c1
InChIInChI=1S/C19H30N4O4S/c1-21(2)28(26,27)20-16-7-8-18(17(12-16)19(24)25)23-11-5-6-15(14-23)13-22-9-3-4-10-22/h7-8,12,15,20H,3-6,9-11,13-14H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyHIEGPOZKLWMTTQ-HNNXBMFYSA-N
MW410.54 g/mol
LogP1.92
Rot. Bonds7

About 5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (PubChem CID 92887974) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is 5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
PubChem CID92887974
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC Name5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESCN(C)S(=O)(=O)Nc1ccc(N2CCC[C@@H](CN3CCCC3)C2)c(C(=O)O)c1
InChIInChI=1S/C19H30N4O4S/c1-21(2)28(26,27)20-16-7-8-18(17(12-16)19(24)25)23-11-5-6-15(14-23)13-22-9-3-4-10-22/h7-8,12,15,20H,3-6,9-11,13-14H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyHIEGPOZKLWMTTQ-HNNXBMFYSA-N
XLogP1.92
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(ethylsulfonylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887970
5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887972
2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 92888009
5-[(4-tert-butylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 50766893
5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92866700
5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055487
5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887967
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887985
5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887995
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887999
5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 46292305
5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055497

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (CID 92887974) is 5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is CN(C)S(=O)(=O)Nc1ccc(N2CCC[C@@H](CN3CCCC3)C2)c(C(=O)O)c1.
What is the InChIKey of 5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The InChIKey is HIEGPOZKLWMTTQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-21(2)28(26,27)20-16-7-8-18(17(12-16)19(24)25)23-11-5-6-15(14-23)13-22-9-3-4-10-22/h7-8,12,15,20H,3-6,9-11,13-14H2,1-2H3,(H,24,25)/t15-/m0/s1.
What are the key properties of 5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid has a molecular weight of 410.54 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 92887974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).