N-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H22N2O4S — CID 43918821

IUPACN-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)N(C)Cc1ccccc1)O2
InChIInChI=1S/C19H22N2O4S/c1-14-9-10-17-16(11-14)21(26(3,23)24)13-18(25-17)19(22)20(2)12-15-7-5-4-6-8-15/h4-11,18H,12-13H2,1-3H3
InChIKeyKDOJHHHQMOPGMU-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.18
Rot. Bonds4

About N-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43918821) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is N-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43918821
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC NameN-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)N(C)Cc1ccccc1)O2
InChIInChI=1S/C19H22N2O4S/c1-14-9-10-17-16(11-14)21(26(3,23)24)13-18(25-17)19(22)20(2)12-15-7-5-4-6-8-15/h4-11,18H,12-13H2,1-3H3
InChIKeyKDOJHHHQMOPGMU-UHFFFAOYSA-N
XLogP2.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43918821) is N-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)N(C)Cc1ccccc1)O2.
What is the InChIKey of N-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KDOJHHHQMOPGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-14-9-10-17-16(11-14)21(26(3,23)24)13-18(25-17)19(22)20(2)12-15-7-5-4-6-8-15/h4-11,18H,12-13H2,1-3H3.
What are the key properties of N-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 374.46 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43918821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).