N-[3-(3-chlorophenyl)cyclobutyl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide

C21H23ClN4O3S — CID 166007375

IUPACN-[3-(3-chlorophenyl)cyclobutyl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide
SMILESCc1[nH]c(S(=O)(=O)NC2CC(c3cccc(Cl)c3)C2)cc1C(=O)N1CC(C)(C#N)C1
InChIInChI=1S/C21H23ClN4O3S/c1-13-18(20(27)26-11-21(2,10-23)12-26)9-19(24-13)30(28,29)25-17-7-15(8-17)14-4-3-5-16(22)6-14/h3-6,9,15,17,24-25H,7-8,11-12H2,1-2H3
InChIKeyKWHQZMHEYNGPKQ-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.19
Rot. Bonds5

About N-[3-(3-chlorophenyl)cyclobutyl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide

N-[3-(3-chlorophenyl)cyclobutyl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide (PubChem CID 166007375) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is N-[3-(3-chlorophenyl)cyclobutyl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenyl)cyclobutyl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide
PubChem CID166007375
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC NameN-[3-(3-chlorophenyl)cyclobutyl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide
SMILESCc1[nH]c(S(=O)(=O)NC2CC(c3cccc(Cl)c3)C2)cc1C(=O)N1CC(C)(C#N)C1
InChIInChI=1S/C21H23ClN4O3S/c1-13-18(20(27)26-11-21(2,10-23)12-26)9-19(24-13)30(28,29)25-17-7-15(8-17)14-4-3-5-16(22)6-14/h3-6,9,15,17,24-25H,7-8,11-12H2,1-2H3
InChIKeyKWHQZMHEYNGPKQ-UHFFFAOYSA-N
XLogP3.19
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenyl)cyclobutyl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
The IUPAC name of N-[3-(3-chlorophenyl)cyclobutyl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide (CID 166007375) is N-[3-(3-chlorophenyl)cyclobutyl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide.
What is the SMILES notation for N-[3-(3-chlorophenyl)cyclobutyl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
The canonical SMILES for N-[3-(3-chlorophenyl)cyclobutyl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide is Cc1[nH]c(S(=O)(=O)NC2CC(c3cccc(Cl)c3)C2)cc1C(=O)N1CC(C)(C#N)C1.
What is the InChIKey of N-[3-(3-chlorophenyl)cyclobutyl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
The InChIKey is KWHQZMHEYNGPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-13-18(20(27)26-11-21(2,10-23)12-26)9-19(24-13)30(28,29)25-17-7-15(8-17)14-4-3-5-16(22)6-14/h3-6,9,15,17,24-25H,7-8,11-12H2,1-2H3.
What are the key properties of N-[3-(3-chlorophenyl)cyclobutyl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
N-[3-(3-chlorophenyl)cyclobutyl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide has a molecular weight of 446.96 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenyl)cyclobutyl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide is sourced from PubChem (CID 166007375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).