4-[[4-(cyanomethyl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide

C13H17N5O5S — CID 87279466

IUPAC4-[[4-(cyanomethyl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide
SMILESCN(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CN(CC#N)CCO1
InChIInChI=1S/C13H17N5O5S/c1-16(13-9-17(5-4-14)6-7-23-13)11-3-2-10(24(15,21)22)8-12(11)18(19)20/h2-3,8,13H,5-7,9H2,1H3,(H2,15,21,22)
InChIKeyAYDWVDFJBDJWHN-UHFFFAOYSA-N
MW355.38 g/mol
LogP-0.14
Rot. Bonds5

About 4-[[4-(cyanomethyl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide

4-[[4-(cyanomethyl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide (PubChem CID 87279466) has the molecular formula C13H17N5O5S and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-[[4-(cyanomethyl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(cyanomethyl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide
PubChem CID87279466
Molecular FormulaC13H17N5O5S
Molecular Weight355.38 g/mol
Exact Mass355.10
IUPAC Name4-[[4-(cyanomethyl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide
SMILESCN(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CN(CC#N)CCO1
InChIInChI=1S/C13H17N5O5S/c1-16(13-9-17(5-4-14)6-7-23-13)11-3-2-10(24(15,21)22)8-12(11)18(19)20/h2-3,8,13H,5-7,9H2,1H3,(H2,15,21,22)
InChIKeyAYDWVDFJBDJWHN-UHFFFAOYSA-N
XLogP-0.14
TPSA142.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide
CID 67126438
4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide
CID 67126992
4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide
CID 67126387
4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide
CID 66181631
4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide
CID 67126671
4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 133307729
4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587
4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide
CID 67126431
CID 70927041
CID 70927041
1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 146088174
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 26455707
2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid
CID 62637022

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyanomethyl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[4-(cyanomethyl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide (CID 87279466) is 4-[[4-(cyanomethyl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[4-(cyanomethyl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[4-(cyanomethyl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide is CN(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CN(CC#N)CCO1.
What is the InChIKey of 4-[[4-(cyanomethyl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is AYDWVDFJBDJWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O5S/c1-16(13-9-17(5-4-14)6-7-23-13)11-3-2-10(24(15,21)22)8-12(11)18(19)20/h2-3,8,13H,5-7,9H2,1H3,(H2,15,21,22).
What are the key properties of 4-[[4-(cyanomethyl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide?
4-[[4-(cyanomethyl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 355.38 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyanomethyl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 87279466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).