[4-[(2S)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid

C24H24N4O6S4 — CID 24856708

IUPAC[4-[(2S)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
SMILESCN1CCOc2cc(S(=O)(=O)N[C@@H](Cc3ccc(NS(=O)(=O)O)cc3)c3csc(-c4cccs4)n3)ccc21
InChIInChI=1S/C24H24N4O6S4/c1-28-10-11-34-22-14-18(8-9-21(22)28)37(29,30)27-19(20-15-36-24(25-20)23-3-2-12-35-23)13-16-4-6-17(7-5-16)26-38(31,32)33/h2-9,12,14-15,19,26-27H,10-11,13H2,1H3,(H,31,32,33)/t19-/m0/s1
InChIKeyBVXOVRYBMVNXNO-IBGZPJMESA-N
MW592.75 g/mol
LogP4.18
Rot. Bonds9

About [4-[(2S)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (PubChem CID 24856708) has the molecular formula C24H24N4O6S4 and a molecular weight of 592.75 g/mol. Its IUPAC name is [4-[(2S)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
PubChem CID24856708
Molecular FormulaC24H24N4O6S4
Molecular Weight592.75 g/mol
Exact Mass592.06
IUPAC Name[4-[(2S)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
SMILESCN1CCOc2cc(S(=O)(=O)N[C@@H](Cc3ccc(NS(=O)(=O)O)cc3)c3csc(-c4cccs4)n3)ccc21
InChIInChI=1S/C24H24N4O6S4/c1-28-10-11-34-22-14-18(8-9-21(22)28)37(29,30)27-19(20-15-36-24(25-20)23-3-2-12-35-23)13-16-4-6-17(7-5-16)26-38(31,32)33/h2-9,12,14-15,19,26-27H,10-11,13H2,1H3,(H,31,32,33)/t19-/m0/s1
InChIKeyBVXOVRYBMVNXNO-IBGZPJMESA-N
XLogP4.18
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.75
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (CID 24856708) is [4-[(2S)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is CN1CCOc2cc(S(=O)(=O)N[C@@H](Cc3ccc(NS(=O)(=O)O)cc3)c3csc(-c4cccs4)n3)ccc21.
What is the InChIKey of [4-[(2S)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is BVXOVRYBMVNXNO-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24N4O6S4/c1-28-10-11-34-22-14-18(8-9-21(22)28)37(29,30)27-19(20-15-36-24(25-20)23-3-2-12-35-23)13-16-4-6-17(7-5-16)26-38(31,32)33/h2-9,12,14-15,19,26-27H,10-11,13H2,1H3,(H,31,32,33)/t19-/m0/s1.
What are the key properties of [4-[(2S)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 592.75 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24856708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).