(2S)-N-[3,6-dichloro-8-(decylsulfamoyl)-9H-carbazol-1-yl]pyrrolidine-2-carboxamide

C27H36Cl2N4O3S — CID 122208674

IUPAC(2S)-N-[3,6-dichloro-8-(decylsulfamoyl)-9H-carbazol-1-yl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCNS(=O)(=O)c1cc(Cl)cc2c1[nH]c1c(NC(=O)[C@@H]3CCCN3)cc(Cl)cc12
InChIInChI=1S/C27H36Cl2N4O3S/c1-2-3-4-5-6-7-8-9-13-31-37(35,36)24-17-19(29)15-21-20-14-18(28)16-23(25(20)33-26(21)24)32-27(34)22-11-10-12-30-22/h14-17,22,30-31,33H,2-13H2,1H3,(H,32,34)/t22-/m0/s1
InChIKeyXXCKXAIGRSHYJO-QFIPXVFZSA-N
MW567.58 g/mol
LogP6.74
Rot. Bonds13

About (2S)-N-[3,6-dichloro-8-(decylsulfamoyl)-9H-carbazol-1-yl]pyrrolidine-2-carboxamide

(2S)-N-[3,6-dichloro-8-(decylsulfamoyl)-9H-carbazol-1-yl]pyrrolidine-2-carboxamide (PubChem CID 122208674) has the molecular formula C27H36Cl2N4O3S and a molecular weight of 567.58 g/mol. Its IUPAC name is (2S)-N-[3,6-dichloro-8-(decylsulfamoyl)-9H-carbazol-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3,6-dichloro-8-(decylsulfamoyl)-9H-carbazol-1-yl]pyrrolidine-2-carboxamide
PubChem CID122208674
Molecular FormulaC27H36Cl2N4O3S
Molecular Weight567.58 g/mol
Exact Mass566.19
IUPAC Name(2S)-N-[3,6-dichloro-8-(decylsulfamoyl)-9H-carbazol-1-yl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCNS(=O)(=O)c1cc(Cl)cc2c1[nH]c1c(NC(=O)[C@@H]3CCCN3)cc(Cl)cc12
InChIInChI=1S/C27H36Cl2N4O3S/c1-2-3-4-5-6-7-8-9-13-31-37(35,36)24-17-19(29)15-21-20-14-18(28)16-23(25(20)33-26(21)24)32-27(34)22-11-10-12-30-22/h14-17,22,30-31,33H,2-13H2,1H3,(H,32,34)/t22-/m0/s1
InChIKeyXXCKXAIGRSHYJO-QFIPXVFZSA-N
XLogP6.74
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.58
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3,6-dichloro-8-(decylsulfamoyl)-9H-carbazol-1-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3,6-dichloro-8-(decylsulfamoyl)-9H-carbazol-1-yl]pyrrolidine-2-carboxamide (CID 122208674) is (2S)-N-[3,6-dichloro-8-(decylsulfamoyl)-9H-carbazol-1-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3,6-dichloro-8-(decylsulfamoyl)-9H-carbazol-1-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3,6-dichloro-8-(decylsulfamoyl)-9H-carbazol-1-yl]pyrrolidine-2-carboxamide is CCCCCCCCCCNS(=O)(=O)c1cc(Cl)cc2c1[nH]c1c(NC(=O)[C@@H]3CCCN3)cc(Cl)cc12.
What is the InChIKey of (2S)-N-[3,6-dichloro-8-(decylsulfamoyl)-9H-carbazol-1-yl]pyrrolidine-2-carboxamide?
The InChIKey is XXCKXAIGRSHYJO-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H36Cl2N4O3S/c1-2-3-4-5-6-7-8-9-13-31-37(35,36)24-17-19(29)15-21-20-14-18(28)16-23(25(20)33-26(21)24)32-27(34)22-11-10-12-30-22/h14-17,22,30-31,33H,2-13H2,1H3,(H,32,34)/t22-/m0/s1.
What are the key properties of (2S)-N-[3,6-dichloro-8-(decylsulfamoyl)-9H-carbazol-1-yl]pyrrolidine-2-carboxamide?
(2S)-N-[3,6-dichloro-8-(decylsulfamoyl)-9H-carbazol-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 567.58 g/mol, XLogP of 6.74, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3,6-dichloro-8-(decylsulfamoyl)-9H-carbazol-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122208674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).