5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine

C17H21N3O5S2 — CID 133440559

IUPAC5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCc2ccccc2CN2CCOCC2)s1
InChIInChI=1S/C17H21N3O5S2/c1-27(23,24)16-10-15(20(21)22)17(26-16)18-11-13-4-2-3-5-14(13)12-19-6-8-25-9-7-19/h2-5,10,18H,6-9,11-12H2,1H3
InChIKeyYIFSJGHRJZHCPA-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.50
Rot. Bonds7

About 5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine

5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine (PubChem CID 133440559) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine.

Molecular Properties

Compound Name5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine
PubChem CID133440559
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Name5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCc2ccccc2CN2CCOCC2)s1
InChIInChI=1S/C17H21N3O5S2/c1-27(23,24)16-10-15(20(21)22)17(26-16)18-11-13-4-2-3-5-14(13)12-19-6-8-25-9-7-19/h2-5,10,18H,6-9,11-12H2,1H3
InChIKeyYIFSJGHRJZHCPA-UHFFFAOYSA-N
XLogP2.50
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440508
N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423468
5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine
CID 97253849
N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440760
5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
CID 133440724
5-(ethylamino)-N-morpholin-4-yl-4-nitrothiophene-2-sulfonamide
CID 83016233
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133444874
4-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 31534702
2-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-8-nitroquinolin-4-amine
CID 133436327
5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one
CID 133453437
2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline
CID 107350670
5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine
CID 133424190

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine?
The IUPAC name of 5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine (CID 133440559) is 5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine.
What is the SMILES notation for 5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine?
The canonical SMILES for 5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine is CS(=O)(=O)c1cc([N+](=O)[O-])c(NCc2ccccc2CN2CCOCC2)s1.
What is the InChIKey of 5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine?
The InChIKey is YIFSJGHRJZHCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-27(23,24)16-10-15(20(21)22)17(26-16)18-11-13-4-2-3-5-14(13)12-19-6-8-25-9-7-19/h2-5,10,18H,6-9,11-12H2,1H3.
What are the key properties of 5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine?
5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine has a molecular weight of 411.51 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine is sourced from PubChem (CID 133440559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).