[8-chloro-4-(4-fluorophenyl)sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C17H17ClFN3O7S2 — CID 118164977

IUPAC[8-chloro-4-(4-fluorophenyl)sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCS(=O)(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)cc(Cl)c2O1
InChIInChI=1S/C17H17ClFN3O7S2/c1-30(25,26)20-8-12-9-22(31(27,28)13-4-2-10(19)3-5-13)15-7-11(21-17(23)24)6-14(18)16(15)29-12/h2-7,12,20-21H,8-9H2,1H3,(H,23,24)
InChIKeyDNKKQXNRSHKYNN-UHFFFAOYSA-N
MW493.92 g/mol
LogP2.07
Rot. Bonds6

About [8-chloro-4-(4-fluorophenyl)sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[8-chloro-4-(4-fluorophenyl)sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 118164977) has the molecular formula C17H17ClFN3O7S2 and a molecular weight of 493.92 g/mol. Its IUPAC name is [8-chloro-4-(4-fluorophenyl)sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[8-chloro-4-(4-fluorophenyl)sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID118164977
Molecular FormulaC17H17ClFN3O7S2
Molecular Weight493.92 g/mol
Exact Mass493.02
IUPAC Name[8-chloro-4-(4-fluorophenyl)sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCS(=O)(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)cc(Cl)c2O1
InChIInChI=1S/C17H17ClFN3O7S2/c1-30(25,26)20-8-12-9-22(31(27,28)13-4-2-10(19)3-5-13)15-7-11(21-17(23)24)6-14(18)16(15)29-12/h2-7,12,20-21H,8-9H2,1H3,(H,23,24)
InChIKeyDNKKQXNRSHKYNN-UHFFFAOYSA-N
XLogP2.07
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.92
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-chloro-4-(4-fluorophenyl)sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [8-chloro-4-(4-fluorophenyl)sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 118164977) is [8-chloro-4-(4-fluorophenyl)sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [8-chloro-4-(4-fluorophenyl)sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [8-chloro-4-(4-fluorophenyl)sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CS(=O)(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)cc(Cl)c2O1.
What is the InChIKey of [8-chloro-4-(4-fluorophenyl)sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is DNKKQXNRSHKYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O7S2/c1-30(25,26)20-8-12-9-22(31(27,28)13-4-2-10(19)3-5-13)15-7-11(21-17(23)24)6-14(18)16(15)29-12/h2-7,12,20-21H,8-9H2,1H3,(H,23,24).
What are the key properties of [8-chloro-4-(4-fluorophenyl)sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[8-chloro-4-(4-fluorophenyl)sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 493.92 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-4-(4-fluorophenyl)sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 118164977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).