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

C18H22ClN3O4S2 — CID 70692746

IUPACN-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESCS(=O)(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C18H22ClN3O4S2/c1-28(25,26)21-9-8-15(12-21)11-20(10-14-2-4-16(19)5-3-14)13-17-6-7-18(27-17)22(23)24/h2-7,15H,8-13H2,1H3
InChIKeyXDNLRNKGIKYYQK-UHFFFAOYSA-N
MW443.98 g/mol
LogP3.59
Rot. Bonds8

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

N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine (PubChem CID 70692746) has the molecular formula C18H22ClN3O4S2 and a molecular weight of 443.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
PubChem CID70692746
Molecular FormulaC18H22ClN3O4S2
Molecular Weight443.98 g/mol
Exact Mass443.07
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESCS(=O)(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C18H22ClN3O4S2/c1-28(25,26)21-9-8-15(12-21)11-20(10-14-2-4-16(19)5-3-14)13-17-6-7-18(27-17)22(23)24/h2-7,15H,8-13H2,1H3
InChIKeyXDNLRNKGIKYYQK-UHFFFAOYSA-N
XLogP3.59
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.59
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-methylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine (CID 70692746) is N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine is CS(=O)(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The InChIKey is XDNLRNKGIKYYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4S2/c1-28(25,26)21-9-8-15(12-21)11-20(10-14-2-4-16(19)5-3-14)13-17-6-7-18(27-17)22(23)24/h2-7,15H,8-13H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine has a molecular weight of 443.98 g/mol, XLogP of 3.59, 8 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-methylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 70692746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).