N-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide

C19H26N2O5S — CID 123775397

IUPACN-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide
SMILESC#CCC1CCC(N(COC(C)(C)C)S(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C19H26N2O5S/c1-5-8-15-11-12-16(13-15)20(14-26-19(2,3)4)27(24,25)18-10-7-6-9-17(18)21(22)23/h1,6-7,9-10,15-16H,8,11-14H2,2-4H3
InChIKeyHUZLHEVADRZIDP-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.55
Rot. Bonds7

About N-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide

N-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide (PubChem CID 123775397) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is N-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide
PubChem CID123775397
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC NameN-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide
SMILESC#CCC1CCC(N(COC(C)(C)C)S(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C19H26N2O5S/c1-5-8-15-11-12-16(13-15)20(14-26-19(2,3)4)27(24,25)18-10-7-6-9-17(18)21(22)23/h1,6-7,9-10,15-16H,8,11-14H2,2-4H3
InChIKeyHUZLHEVADRZIDP-UHFFFAOYSA-N
XLogP3.55
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide
CID 55913300
N-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide
CID 11429627
N-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide
CID 141181575
N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43577551
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
[methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate
CID 174859724
2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide
CID 16757129
tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate
CID 86700670
5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide
CID 62156814
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 55566129
methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate
CID 10665934
N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide
CID 19916369

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide?
The IUPAC name of N-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide (CID 123775397) is N-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide.
What is the SMILES notation for N-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide?
The canonical SMILES for N-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide is C#CCC1CCC(N(COC(C)(C)C)S(=O)(=O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of N-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide?
The InChIKey is HUZLHEVADRZIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-5-8-15-11-12-16(13-15)20(14-26-19(2,3)4)27(24,25)18-10-7-6-9-17(18)21(22)23/h1,6-7,9-10,15-16H,8,11-14H2,2-4H3.
What are the key properties of N-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide?
N-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide has a molecular weight of 394.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide is sourced from PubChem (CID 123775397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).