N-[(4-chlorophenyl)methyl]-1-(1-naphthalen-1-ylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine

C27H26ClN3O4S2 — CID 70696834

IUPACN-[(4-chlorophenyl)methyl]-1-(1-naphthalen-1-ylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCN(S(=O)(=O)c3cccc4ccccc34)C2)s1
InChIInChI=1S/C27H26ClN3O4S2/c28-23-10-8-20(9-11-23)16-29(19-24-12-13-27(36-24)31(32)33)17-21-14-15-30(18-21)37(34,35)26-7-3-5-22-4-1-2-6-25(22)26/h1-13,21H,14-19H2
InChIKeyPOWWGDXZERDDKC-UHFFFAOYSA-N
MW556.11 g/mol
LogP6.18
Rot. Bonds9

About N-[(4-chlorophenyl)methyl]-1-(1-naphthalen-1-ylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine

N-[(4-chlorophenyl)methyl]-1-(1-naphthalen-1-ylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine (PubChem CID 70696834) has the molecular formula C27H26ClN3O4S2 and a molecular weight of 556.11 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(1-naphthalen-1-ylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(1-naphthalen-1-ylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
PubChem CID70696834
Molecular FormulaC27H26ClN3O4S2
Molecular Weight556.11 g/mol
Exact Mass555.11
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(1-naphthalen-1-ylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCN(S(=O)(=O)c3cccc4ccccc34)C2)s1
InChIInChI=1S/C27H26ClN3O4S2/c28-23-10-8-20(9-11-23)16-29(19-24-12-13-27(36-24)31(32)33)17-21-14-15-30(18-21)37(34,35)26-7-3-5-22-4-1-2-6-25(22)26/h1-13,21H,14-19H2
InChIKeyPOWWGDXZERDDKC-UHFFFAOYSA-N
XLogP6.18
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.11
LogP ≤ 56.18
H-Bond Donors ≤ 50
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-[(4-chlorophenyl)methyl]-1-(1-naphthalen-1-ylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(1-naphthalen-1-ylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine (CID 70696834) is N-[(4-chlorophenyl)methyl]-1-(1-naphthalen-1-ylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(1-naphthalen-1-ylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(1-naphthalen-1-ylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine is O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCN(S(=O)(=O)c3cccc4ccccc34)C2)s1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(1-naphthalen-1-ylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The InChIKey is POWWGDXZERDDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4S2/c28-23-10-8-20(9-11-23)16-29(19-24-12-13-27(36-24)31(32)33)17-21-14-15-30(18-21)37(34,35)26-7-3-5-22-4-1-2-6-25(22)26/h1-13,21H,14-19H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(1-naphthalen-1-ylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
N-[(4-chlorophenyl)methyl]-1-(1-naphthalen-1-ylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine has a molecular weight of 556.11 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-(1-naphthalen-1-ylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 70696834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).