4-[(3-bromo-6-carbamoyl-9H-benzo[7]annulen-5-yl)sulfonyl]-N-cyclopropylmorpholine-2-carboxamide

C20H22BrN3O5S — CID 163641886

IUPAC4-[(3-bromo-6-carbamoyl-9H-benzo[7]annulen-5-yl)sulfonyl]-N-cyclopropylmorpholine-2-carboxamide
SMILESNC(=O)C1=C(S(=O)(=O)N2CCOC(C(=O)NC3CC3)C2)c2cc(Br)ccc2CC=C1
InChIInChI=1S/C20H22BrN3O5S/c21-13-5-4-12-2-1-3-15(19(22)25)18(16(12)10-13)30(27,28)24-8-9-29-17(11-24)20(26)23-14-6-7-14/h1,3-5,10,14,17H,2,6-9,11H2,(H2,22,25)(H,23,26)
InChIKeyIEXZZQXQDWVTDD-UHFFFAOYSA-N
MW496.38 g/mol
LogP1.07
Rot. Bonds5

About 4-[(3-bromo-6-carbamoyl-9H-benzo[7]annulen-5-yl)sulfonyl]-N-cyclopropylmorpholine-2-carboxamide

4-[(3-bromo-6-carbamoyl-9H-benzo[7]annulen-5-yl)sulfonyl]-N-cyclopropylmorpholine-2-carboxamide (PubChem CID 163641886) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is 4-[(3-bromo-6-carbamoyl-9H-benzo[7]annulen-5-yl)sulfonyl]-N-cyclopropylmorpholine-2-carboxamide.

Molecular Properties

Compound Name4-[(3-bromo-6-carbamoyl-9H-benzo[7]annulen-5-yl)sulfonyl]-N-cyclopropylmorpholine-2-carboxamide
PubChem CID163641886
Molecular FormulaC20H22BrN3O5S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC Name4-[(3-bromo-6-carbamoyl-9H-benzo[7]annulen-5-yl)sulfonyl]-N-cyclopropylmorpholine-2-carboxamide
SMILESNC(=O)C1=C(S(=O)(=O)N2CCOC(C(=O)NC3CC3)C2)c2cc(Br)ccc2CC=C1
InChIInChI=1S/C20H22BrN3O5S/c21-13-5-4-12-2-1-3-15(19(22)25)18(16(12)10-13)30(27,28)24-8-9-29-17(11-24)20(26)23-14-6-7-14/h1,3-5,10,14,17H,2,6-9,11H2,(H2,22,25)(H,23,26)
InChIKeyIEXZZQXQDWVTDD-UHFFFAOYSA-N
XLogP1.07
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-6-carbamoyl-9H-benzo[7]annulen-5-yl)sulfonyl]-N-cyclopropylmorpholine-2-carboxamide?
The IUPAC name of 4-[(3-bromo-6-carbamoyl-9H-benzo[7]annulen-5-yl)sulfonyl]-N-cyclopropylmorpholine-2-carboxamide (CID 163641886) is 4-[(3-bromo-6-carbamoyl-9H-benzo[7]annulen-5-yl)sulfonyl]-N-cyclopropylmorpholine-2-carboxamide.
What is the SMILES notation for 4-[(3-bromo-6-carbamoyl-9H-benzo[7]annulen-5-yl)sulfonyl]-N-cyclopropylmorpholine-2-carboxamide?
The canonical SMILES for 4-[(3-bromo-6-carbamoyl-9H-benzo[7]annulen-5-yl)sulfonyl]-N-cyclopropylmorpholine-2-carboxamide is NC(=O)C1=C(S(=O)(=O)N2CCOC(C(=O)NC3CC3)C2)c2cc(Br)ccc2CC=C1.
What is the InChIKey of 4-[(3-bromo-6-carbamoyl-9H-benzo[7]annulen-5-yl)sulfonyl]-N-cyclopropylmorpholine-2-carboxamide?
The InChIKey is IEXZZQXQDWVTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c21-13-5-4-12-2-1-3-15(19(22)25)18(16(12)10-13)30(27,28)24-8-9-29-17(11-24)20(26)23-14-6-7-14/h1,3-5,10,14,17H,2,6-9,11H2,(H2,22,25)(H,23,26).
What are the key properties of 4-[(3-bromo-6-carbamoyl-9H-benzo[7]annulen-5-yl)sulfonyl]-N-cyclopropylmorpholine-2-carboxamide?
4-[(3-bromo-6-carbamoyl-9H-benzo[7]annulen-5-yl)sulfonyl]-N-cyclopropylmorpholine-2-carboxamide has a molecular weight of 496.38 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-6-carbamoyl-9H-benzo[7]annulen-5-yl)sulfonyl]-N-cyclopropylmorpholine-2-carboxamide is sourced from PubChem (CID 163641886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).