2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid

C16H19ClN2O5S — CID 120974405

IUPAC2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H19ClN2O5S/c17-13-6-3-10(18-15(20)11-4-5-12(11)16(21)22)9-14(13)25(23,24)19-7-1-2-8-19/h3,6,9,11-12H,1-2,4-5,7-8H2,(H,18,20)(H,21,22)
InChIKeyFYSQNBNQIOIEDI-UHFFFAOYSA-N
MW386.86 g/mol
LogP2.17
Rot. Bonds5

About 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid

2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120974405) has the molecular formula C16H19ClN2O5S and a molecular weight of 386.86 g/mol. Its IUPAC name is 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120974405
Molecular FormulaC16H19ClN2O5S
Molecular Weight386.86 g/mol
Exact Mass386.07
IUPAC Name2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H19ClN2O5S/c17-13-6-3-10(18-15(20)11-4-5-12(11)16(21)22)9-14(13)25(23,24)19-7-1-2-8-19/h3,6,9,11-12H,1-2,4-5,7-8H2,(H,18,20)(H,21,22)
InChIKeyFYSQNBNQIOIEDI-UHFFFAOYSA-N
XLogP2.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,4S)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98391439
2-[(4-fluoro-3-morpholin-4-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120974368
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 16564174
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8623314
(2S)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
CID 55942636
(3R)-N-(3-chloro-4-methylphenyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 126396495
2-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975390
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 24686545
2-[(3-chloro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856466
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyclopent-2-en-1-ylacetamide
CID 17491419
(3S)-N-(4-acetamidophenyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 126398447

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 120974405) is 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is FYSQNBNQIOIEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O5S/c17-13-6-3-10(18-15(20)11-4-5-12(11)16(21)22)9-14(13)25(23,24)19-7-1-2-8-19/h3,6,9,11-12H,1-2,4-5,7-8H2,(H,18,20)(H,21,22).
What are the key properties of 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 386.86 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120974405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).