N-[[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methyl]-1-phenylmethanamine

C24H29N3O3S — CID 4792428

IUPACN-[[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methyl]-1-phenylmethanamine
SMILESCc1cc(CNCc2ccccc2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C24H29N3O3S/c1-19-15-22(18-25-17-21-7-4-3-5-8-21)20(2)27(19)23-9-6-10-24(16-23)31(28,29)26-11-13-30-14-12-26/h3-10,15-16,25H,11-14,17-18H2,1-2H3
InChIKeyDFZJLRFHIINDBC-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.40
Rot. Bonds7

About N-[[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methyl]-1-phenylmethanamine

N-[[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methyl]-1-phenylmethanamine (PubChem CID 4792428) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methyl]-1-phenylmethanamine
PubChem CID4792428
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-[[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methyl]-1-phenylmethanamine
SMILESCc1cc(CNCc2ccccc2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C24H29N3O3S/c1-19-15-22(18-25-17-21-7-4-3-5-8-21)20(2)27(19)23-9-6-10-24(16-23)31(28,29)26-11-13-30-14-12-26/h3-10,15-16,25H,11-14,17-18H2,1-2H3
InChIKeyDFZJLRFHIINDBC-UHFFFAOYSA-N
XLogP3.40
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methyl]-1-phenylmethanamine (CID 4792428) is N-[[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methyl]-1-phenylmethanamine is Cc1cc(CNCc2ccccc2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-[[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methyl]-1-phenylmethanamine?
The InChIKey is DFZJLRFHIINDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-19-15-22(18-25-17-21-7-4-3-5-8-21)20(2)27(19)23-9-6-10-24(16-23)31(28,29)26-11-13-30-14-12-26/h3-10,15-16,25H,11-14,17-18H2,1-2H3.
What are the key properties of N-[[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methyl]-1-phenylmethanamine?
N-[[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methyl]-1-phenylmethanamine has a molecular weight of 439.58 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 4792428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).