N-[[1-benzyl-4-[1-hydroxy-3-(3-nitrophenyl)propyl]-5-propan-2-ylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide

C31H35N3O5S — CID 143768108

IUPACN-[[1-benzyl-4-[1-hydroxy-3-(3-nitrophenyl)propyl]-5-propan-2-ylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cc(C(O)CCc3cccc([N+](=O)[O-])c3)c(C(C)C)n2Cc2ccccc2)cc1
InChIInChI=1S/C31H35N3O5S/c1-22(2)31-29(30(35)17-14-24-10-7-11-26(18-24)34(36)37)19-27(33(31)21-25-8-5-4-6-9-25)20-32-40(38,39)28-15-12-23(3)13-16-28/h4-13,15-16,18-19,22,30,32,35H,14,17,20-21H2,1-3H3
InChIKeyWTDLOJHYDGICRC-UHFFFAOYSA-N
MW561.70 g/mol
LogP6.02
Rot. Bonds12

About N-[[1-benzyl-4-[1-hydroxy-3-(3-nitrophenyl)propyl]-5-propan-2-ylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide

N-[[1-benzyl-4-[1-hydroxy-3-(3-nitrophenyl)propyl]-5-propan-2-ylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 143768108) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is N-[[1-benzyl-4-[1-hydroxy-3-(3-nitrophenyl)propyl]-5-propan-2-ylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-benzyl-4-[1-hydroxy-3-(3-nitrophenyl)propyl]-5-propan-2-ylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID143768108
Molecular FormulaC31H35N3O5S
Molecular Weight561.70 g/mol
Exact Mass561.23
IUPAC NameN-[[1-benzyl-4-[1-hydroxy-3-(3-nitrophenyl)propyl]-5-propan-2-ylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cc(C(O)CCc3cccc([N+](=O)[O-])c3)c(C(C)C)n2Cc2ccccc2)cc1
InChIInChI=1S/C31H35N3O5S/c1-22(2)31-29(30(35)17-14-24-10-7-11-26(18-24)34(36)37)19-27(33(31)21-25-8-5-4-6-9-25)20-32-40(38,39)28-15-12-23(3)13-16-28/h4-13,15-16,18-19,22,30,32,35H,14,17,20-21H2,1-3H3
InChIKeyWTDLOJHYDGICRC-UHFFFAOYSA-N
XLogP6.02
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-benzyl-4-[1-hydroxy-3-(3-nitrophenyl)propyl]-5-propan-2-ylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[1-benzyl-4-[1-hydroxy-3-(3-nitrophenyl)propyl]-5-propan-2-ylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide (CID 143768108) is N-[[1-benzyl-4-[1-hydroxy-3-(3-nitrophenyl)propyl]-5-propan-2-ylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[1-benzyl-4-[1-hydroxy-3-(3-nitrophenyl)propyl]-5-propan-2-ylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[1-benzyl-4-[1-hydroxy-3-(3-nitrophenyl)propyl]-5-propan-2-ylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2cc(C(O)CCc3cccc([N+](=O)[O-])c3)c(C(C)C)n2Cc2ccccc2)cc1.
What is the InChIKey of N-[[1-benzyl-4-[1-hydroxy-3-(3-nitrophenyl)propyl]-5-propan-2-ylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is WTDLOJHYDGICRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-22(2)31-29(30(35)17-14-24-10-7-11-26(18-24)34(36)37)19-27(33(31)21-25-8-5-4-6-9-25)20-32-40(38,39)28-15-12-23(3)13-16-28/h4-13,15-16,18-19,22,30,32,35H,14,17,20-21H2,1-3H3.
What are the key properties of N-[[1-benzyl-4-[1-hydroxy-3-(3-nitrophenyl)propyl]-5-propan-2-ylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide?
N-[[1-benzyl-4-[1-hydroxy-3-(3-nitrophenyl)propyl]-5-propan-2-ylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 561.70 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-benzyl-4-[1-hydroxy-3-(3-nitrophenyl)propyl]-5-propan-2-ylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 143768108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).