tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

About tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180793) has the molecular formula C22H27ClN4O6S and a molecular weight of 511.00 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID	118180793
Molecular Formula	C22H27ClN4O6S
Molecular Weight	511.00 g/mol
Exact Mass	510.13
IUPAC Name	tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILES	CC(=O)NC[C@H]1CN(S(=O)(=O)c2cc(C)cnc2Cl)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChI	InChI=1S/C22H27ClN4O6S/c1-13-8-19(20(23)25-10-13)34(30,31)27-12-16(11-24-14(2)28)32-18-7-6-15(9-17(18)27)26-21(29)33-22(3,4)5/h6-10,16H,11-12H2,1-5H3,(H,24,28)(H,26,29)/t16-/m0/s1
InChIKey	SNOUGIVARAYCFL-INIZCTEOSA-N
XLogP	3.48
TPSA	126.93 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180793) is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2cc(C)cnc2Cl)c2cc(NC(=O)OC(C)(C)C)ccc2O1.

What is the InChIKey of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is SNOUGIVARAYCFL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27ClN4O6S/c1-13-8-19(20(23)25-10-13)34(30,31)27-12-16(11-24-14(2)28)32-18-7-6-15(9-17(18)27)26-21(29)33-22(3,4)5/h6-10,16H,11-12H2,1-5H3,(H,24,28)(H,26,29)/t16-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 511.00 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).