N-tert-butyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide

C17H22N2O6S — CID 17138434

IUPACN-tert-butyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C17H22N2O6S/c1-16(2,3)19-26(22,23)12-8-6-11(7-9-12)18-10-13-14(20)24-17(4,5)25-15(13)21/h6-10,18-19H,1-5H3
InChIKeyITJPZHOIAPFERQ-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.90
Rot. Bonds4

About N-tert-butyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide

N-tert-butyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide (PubChem CID 17138434) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is N-tert-butyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
PubChem CID17138434
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC NameN-tert-butyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C17H22N2O6S/c1-16(2,3)19-26(22,23)12-8-6-11(7-9-12)18-10-13-14(20)24-17(4,5)25-15(13)21/h6-10,18-19H,1-5H3
InChIKeyITJPZHOIAPFERQ-UHFFFAOYSA-N
XLogP1.90
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide (CID 17138434) is N-tert-butyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of N-tert-butyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide?
The InChIKey is ITJPZHOIAPFERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-16(2,3)19-26(22,23)12-8-6-11(7-9-12)18-10-13-14(20)24-17(4,5)25-15(13)21/h6-10,18-19H,1-5H3.
What are the key properties of N-tert-butyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide?
N-tert-butyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide has a molecular weight of 382.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide is sourced from PubChem (CID 17138434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).