[2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C19H17ClN4O6S — CID 118164895

IUPAC[2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCC(=O)NCC1CN(S(=O)(=O)c2cc(C#N)ccc2Cl)c2cc(NC(=O)O)ccc2O1
InChIInChI=1S/C19H17ClN4O6S/c1-11(25)22-9-14-10-24(16-7-13(23-19(26)27)3-5-17(16)30-14)31(28,29)18-6-12(8-21)2-4-15(18)20/h2-7,14,23H,9-10H2,1H3,(H,22,25)(H,26,27)
InChIKeyRIPXPTBZQXAYLR-UHFFFAOYSA-N
MW464.89 g/mol
LogP2.39
Rot. Bonds5

About [2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 118164895) has the molecular formula C19H17ClN4O6S and a molecular weight of 464.89 g/mol. Its IUPAC name is [2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID118164895
Molecular FormulaC19H17ClN4O6S
Molecular Weight464.89 g/mol
Exact Mass464.06
IUPAC Name[2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCC(=O)NCC1CN(S(=O)(=O)c2cc(C#N)ccc2Cl)c2cc(NC(=O)O)ccc2O1
InChIInChI=1S/C19H17ClN4O6S/c1-11(25)22-9-14-10-24(16-7-13(23-19(26)27)3-5-17(16)30-14)31(28,29)18-6-12(8-21)2-4-15(18)20/h2-7,14,23H,9-10H2,1H3,(H,22,25)(H,26,27)
InChIKeyRIPXPTBZQXAYLR-UHFFFAOYSA-N
XLogP2.39
TPSA148.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 118164895) is [2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CC(=O)NCC1CN(S(=O)(=O)c2cc(C#N)ccc2Cl)c2cc(NC(=O)O)ccc2O1.
What is the InChIKey of [2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is RIPXPTBZQXAYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O6S/c1-11(25)22-9-14-10-24(16-7-13(23-19(26)27)3-5-17(16)30-14)31(28,29)18-6-12(8-21)2-4-15(18)20/h2-7,14,23H,9-10H2,1H3,(H,22,25)(H,26,27).
What are the key properties of [2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 464.89 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 118164895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).