4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

C19H29N5O5S — CID 5021218

IUPAC4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NC2=NCCCCC2)ccc1NCCCN1CCOCC1
InChIInChI=1S/C19H29N5O5S/c25-24(26)18-15-16(30(27,28)22-19-5-2-1-3-8-21-19)6-7-17(18)20-9-4-10-23-11-13-29-14-12-23/h6-7,15,20H,1-5,8-14H2,(H,21,22)
InChIKeyVRBGNAMALFODAB-UHFFFAOYSA-N
MW439.54 g/mol
LogP1.98
Rot. Bonds8

About 4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (PubChem CID 5021218) has the molecular formula C19H29N5O5S and a molecular weight of 439.54 g/mol. Its IUPAC name is 4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
PubChem CID5021218
Molecular FormulaC19H29N5O5S
Molecular Weight439.54 g/mol
Exact Mass439.19
IUPAC Name4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NC2=NCCCCC2)ccc1NCCCN1CCOCC1
InChIInChI=1S/C19H29N5O5S/c25-24(26)18-15-16(30(27,28)22-19-5-2-1-3-8-21-19)6-7-17(18)20-9-4-10-23-11-13-29-14-12-23/h6-7,15,20H,1-5,8-14H2,(H,21,22)
InChIKeyVRBGNAMALFODAB-UHFFFAOYSA-N
XLogP1.98
TPSA126.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The IUPAC name of 4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (CID 5021218) is 4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NC2=NCCCCC2)ccc1NCCCN1CCOCC1.
What is the InChIKey of 4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The InChIKey is VRBGNAMALFODAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O5S/c25-24(26)18-15-16(30(27,28)22-19-5-2-1-3-8-21-19)6-7-17(18)20-9-4-10-23-11-13-29-14-12-23/h6-7,15,20H,1-5,8-14H2,(H,21,22).
What are the key properties of 4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide has a molecular weight of 439.54 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 5021218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).