N-(azepan-4-yl)-4-nitro-N-(pyrimidin-5-ylmethyl)benzenesulfonamide

C17H21N5O4S — CID 165493942

IUPACN-(azepan-4-yl)-4-nitro-N-(pyrimidin-5-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2cncnc2)C2CCCNCC2)cc1
InChIInChI=1S/C17H21N5O4S/c23-22(24)16-3-5-17(6-4-16)27(25,26)21(12-14-10-19-13-20-11-14)15-2-1-8-18-9-7-15/h3-6,10-11,13,15,18H,1-2,7-9,12H2
InChIKeyQMORYBWTNXHLOO-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.72
Rot. Bonds6

About N-(azepan-4-yl)-4-nitro-N-(pyrimidin-5-ylmethyl)benzenesulfonamide

N-(azepan-4-yl)-4-nitro-N-(pyrimidin-5-ylmethyl)benzenesulfonamide (PubChem CID 165493942) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(azepan-4-yl)-4-nitro-N-(pyrimidin-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-4-nitro-N-(pyrimidin-5-ylmethyl)benzenesulfonamide
PubChem CID165493942
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC NameN-(azepan-4-yl)-4-nitro-N-(pyrimidin-5-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2cncnc2)C2CCCNCC2)cc1
InChIInChI=1S/C17H21N5O4S/c23-22(24)16-3-5-17(6-4-16)27(25,26)21(12-14-10-19-13-20-11-14)15-2-1-8-18-9-7-15/h3-6,10-11,13,15,18H,1-2,7-9,12H2
InChIKeyQMORYBWTNXHLOO-UHFFFAOYSA-N
XLogP1.72
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyclohexyl-N-ethyl-4-nitrobenzenesulfonamide
CID 3319709
N-cyclopropyl-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
CID 52568483
N-(azocan-5-yl)-4-nitrobenzenesulfonamide
CID 165494154
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607399
N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine
CID 104974321
3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide
CID 118527398
N-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide
CID 137348224
N-(azepan-4-yl)-N,4-dimethylbenzenesulfonamide
CID 107173095
N-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide
CID 129465935
4-methyl-N-piperidin-4-yl-N-(3-pyridin-3-ylpropyl)benzenesulfonamide
CID 118527402
N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-piperidin-4-ylbenzenesulfonamide
CID 134447092
N-methyl-N-[(4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922933

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-4-nitro-N-(pyrimidin-5-ylmethyl)benzenesulfonamide?
The IUPAC name of N-(azepan-4-yl)-4-nitro-N-(pyrimidin-5-ylmethyl)benzenesulfonamide (CID 165493942) is N-(azepan-4-yl)-4-nitro-N-(pyrimidin-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(azepan-4-yl)-4-nitro-N-(pyrimidin-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-(azepan-4-yl)-4-nitro-N-(pyrimidin-5-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2cncnc2)C2CCCNCC2)cc1.
What is the InChIKey of N-(azepan-4-yl)-4-nitro-N-(pyrimidin-5-ylmethyl)benzenesulfonamide?
The InChIKey is QMORYBWTNXHLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c23-22(24)16-3-5-17(6-4-16)27(25,26)21(12-14-10-19-13-20-11-14)15-2-1-8-18-9-7-15/h3-6,10-11,13,15,18H,1-2,7-9,12H2.
What are the key properties of N-(azepan-4-yl)-4-nitro-N-(pyrimidin-5-ylmethyl)benzenesulfonamide?
N-(azepan-4-yl)-4-nitro-N-(pyrimidin-5-ylmethyl)benzenesulfonamide has a molecular weight of 391.45 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-4-nitro-N-(pyrimidin-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 165493942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).