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

C22H25ClN4O4S — CID 166007452

IUPACN-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide
SMILESCc1[nH]c(S(=O)(=O)NC2(Cc3ccc(Cl)cc3)CCOC2)cc1C(=O)N1CC(C)(C#N)C1
InChIInChI=1S/C22H25ClN4O4S/c1-15-18(20(28)27-12-21(2,11-24)13-27)9-19(25-15)32(29,30)26-22(7-8-31-14-22)10-16-3-5-17(23)6-4-16/h3-6,9,25-26H,7-8,10,12-14H2,1-2H3
InChIKeyJWLSGFZNCWYGLO-UHFFFAOYSA-N
MW476.99 g/mol
LogP2.64
Rot. Bonds6

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

N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide (PubChem CID 166007452) has the molecular formula C22H25ClN4O4S and a molecular weight of 476.99 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide
PubChem CID166007452
Molecular FormulaC22H25ClN4O4S
Molecular Weight476.99 g/mol
Exact Mass476.13
IUPAC NameN-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide
SMILESCc1[nH]c(S(=O)(=O)NC2(Cc3ccc(Cl)cc3)CCOC2)cc1C(=O)N1CC(C)(C#N)C1
InChIInChI=1S/C22H25ClN4O4S/c1-15-18(20(28)27-12-21(2,11-24)13-27)9-19(25-15)32(29,30)26-22(7-8-31-14-22)10-16-3-5-17(23)6-4-16/h3-6,9,25-26H,7-8,10,12-14H2,1-2H3
InChIKeyJWLSGFZNCWYGLO-UHFFFAOYSA-N
XLogP2.64
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
The IUPAC name of N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide (CID 166007452) is N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide.
What is the SMILES notation for N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
The canonical SMILES for N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide is Cc1[nH]c(S(=O)(=O)NC2(Cc3ccc(Cl)cc3)CCOC2)cc1C(=O)N1CC(C)(C#N)C1.
What is the InChIKey of N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
The InChIKey is JWLSGFZNCWYGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4S/c1-15-18(20(28)27-12-21(2,11-24)13-27)9-19(25-15)32(29,30)26-22(7-8-31-14-22)10-16-3-5-17(23)6-4-16/h3-6,9,25-26H,7-8,10,12-14H2,1-2H3.
What are the key properties of N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide has a molecular weight of 476.99 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide is sourced from PubChem (CID 166007452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).