5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine

C15H19N3O5S3 — CID 97253849

IUPAC5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NC[C@@H](c2cccs2)N2CCOCC2)s1
InChIInChI=1S/C15H19N3O5S3/c1-26(21,22)14-9-11(18(19)20)15(25-14)16-10-12(13-3-2-8-24-13)17-4-6-23-7-5-17/h2-3,8-9,12,16H,4-7,10H2,1H3/t12-/m0/s1
InChIKeyQIHVGCPJZGSIJY-LBPRGKRZSA-N
MW417.53 g/mol
LogP2.61
Rot. Bonds7

About 5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine

5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine (PubChem CID 97253849) has the molecular formula C15H19N3O5S3 and a molecular weight of 417.53 g/mol. Its IUPAC name is 5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine.

Molecular Properties

Compound Name5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine
PubChem CID97253849
Molecular FormulaC15H19N3O5S3
Molecular Weight417.53 g/mol
Exact Mass417.05
IUPAC Name5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NC[C@@H](c2cccs2)N2CCOCC2)s1
InChIInChI=1S/C15H19N3O5S3/c1-26(21,22)14-9-11(18(19)20)15(25-14)16-10-12(13-3-2-8-24-13)17-4-6-23-7-5-17/h2-3,8-9,12,16H,4-7,10H2,1H3/t12-/m0/s1
InChIKeyQIHVGCPJZGSIJY-LBPRGKRZSA-N
XLogP2.61
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine
CID 133424190
5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine
CID 133440559
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)thiophene-2-sulfonamide
CID 45003189
1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine
CID 133423564
4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
CID 18285810
5-(ethylamino)-N-morpholin-4-yl-4-nitrothiophene-2-sulfonamide
CID 83016233
N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide
CID 55346965
2,4,6-trimethyl-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 31463096
3,3-dimethyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)butan-1-amine
CID 119160582
5-tert-butyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 127616527
2,5-difluoro-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 30835869
3,5,6-trimethyl-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide
CID 35573034

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine?
The IUPAC name of 5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine (CID 97253849) is 5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine.
What is the SMILES notation for 5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine?
The canonical SMILES for 5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine is CS(=O)(=O)c1cc([N+](=O)[O-])c(NC[C@@H](c2cccs2)N2CCOCC2)s1.
What is the InChIKey of 5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine?
The InChIKey is QIHVGCPJZGSIJY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N3O5S3/c1-26(21,22)14-9-11(18(19)20)15(25-14)16-10-12(13-3-2-8-24-13)17-4-6-23-7-5-17/h2-3,8-9,12,16H,4-7,10H2,1H3/t12-/m0/s1.
What are the key properties of 5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine?
5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine has a molecular weight of 417.53 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine is sourced from PubChem (CID 97253849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).