1-[3-chloro-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]phenyl]sulfonylpyrrole-2-carboxylic acid

C27H23ClN4O5S — CID 10951766

IUPAC1-[3-chloro-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]phenyl]sulfonylpyrrole-2-carboxylic acid
SMILESO=C(NNc1ccc(S(=O)(=O)n2cccc2C(=O)O)cc1Cl)NC1c2ccccc2CCc2ccccc21
InChIInChI=1S/C27H23ClN4O5S/c28-22-16-19(38(36,37)32-15-5-10-24(32)26(33)34)13-14-23(22)30-31-27(35)29-25-20-8-3-1-6-17(20)11-12-18-7-2-4-9-21(18)25/h1-10,13-16,25,30H,11-12H2,(H,33,34)(H2,29,31,35)
InChIKeyJRMIXZHIKIVCSQ-UHFFFAOYSA-N
MW551.02 g/mol
LogP4.59
Rot. Bonds6

About 1-[3-chloro-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]phenyl]sulfonylpyrrole-2-carboxylic acid

1-[3-chloro-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]phenyl]sulfonylpyrrole-2-carboxylic acid (PubChem CID 10951766) has the molecular formula C27H23ClN4O5S and a molecular weight of 551.02 g/mol. Its IUPAC name is 1-[3-chloro-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]phenyl]sulfonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]phenyl]sulfonylpyrrole-2-carboxylic acid
PubChem CID10951766
Molecular FormulaC27H23ClN4O5S
Molecular Weight551.02 g/mol
Exact Mass550.11
IUPAC Name1-[3-chloro-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]phenyl]sulfonylpyrrole-2-carboxylic acid
SMILESO=C(NNc1ccc(S(=O)(=O)n2cccc2C(=O)O)cc1Cl)NC1c2ccccc2CCc2ccccc21
InChIInChI=1S/C27H23ClN4O5S/c28-22-16-19(38(36,37)32-15-5-10-24(32)26(33)34)13-14-23(22)30-31-27(35)29-25-20-8-3-1-6-17(20)11-12-18-7-2-4-9-21(18)25/h1-10,13-16,25,30H,11-12H2,(H,33,34)(H2,29,31,35)
InChIKeyJRMIXZHIKIVCSQ-UHFFFAOYSA-N
XLogP4.59
TPSA129.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)pyrrole-2-carboxylic acid
CID 83653929
2-[[5-chloro-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetic acid
CID 69151766
5-chloro-N-(2-piperidin-1-ylethyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]pyridine-3-carboxamide
CID 10196305
2-chloro-5-piperidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 4235471
5-chloro-N-methyl-N-(2-piperidin-1-ylethyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]pyridine-3-carboxamide
CID 10128825
9H-fluoren-9-ylmethyl N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)carbamate
CID 101036835
(1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 135391656
1-(benzenesulfonyl)-N-(3,5-dichlorophenyl)pyrrole-2-carboxamide
CID 70983634
2-methyl-5-piperidin-1-ylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2361857
N-[2-chloro-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]acetamide
CID 23853086
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 28555984
N-[4-(4-benzylpiperazin-1-yl)sulfonyl-2-chlorophenyl]acetamide
CID 78842967

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]phenyl]sulfonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[3-chloro-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]phenyl]sulfonylpyrrole-2-carboxylic acid (CID 10951766) is 1-[3-chloro-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]phenyl]sulfonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]phenyl]sulfonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[3-chloro-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]phenyl]sulfonylpyrrole-2-carboxylic acid is O=C(NNc1ccc(S(=O)(=O)n2cccc2C(=O)O)cc1Cl)NC1c2ccccc2CCc2ccccc21.
What is the InChIKey of 1-[3-chloro-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]phenyl]sulfonylpyrrole-2-carboxylic acid?
The InChIKey is JRMIXZHIKIVCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O5S/c28-22-16-19(38(36,37)32-15-5-10-24(32)26(33)34)13-14-23(22)30-31-27(35)29-25-20-8-3-1-6-17(20)11-12-18-7-2-4-9-21(18)25/h1-10,13-16,25,30H,11-12H2,(H,33,34)(H2,29,31,35).
What are the key properties of 1-[3-chloro-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]phenyl]sulfonylpyrrole-2-carboxylic acid?
1-[3-chloro-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]phenyl]sulfonylpyrrole-2-carboxylic acid has a molecular weight of 551.02 g/mol, XLogP of 4.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]phenyl]sulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 10951766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).