N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide

C17H27N3O3S — CID 96537682

IUPACN-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide
SMILESCC[C@H]1CN(C)c2ccccc2CN1C(=O)CN(C)S(=O)(=O)CC
InChIInChI=1S/C17H27N3O3S/c1-5-15-12-18(3)16-10-8-7-9-14(16)11-20(15)17(21)13-19(4)24(22,23)6-2/h7-10,15H,5-6,11-13H2,1-4H3/t15-/m0/s1
InChIKeyCNWQGAVKTJTSHD-HNNXBMFYSA-N
MW353.49 g/mol
LogP1.53
Rot. Bonds5

About N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide

N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide (PubChem CID 96537682) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide
PubChem CID96537682
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC NameN-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide
SMILESCC[C@H]1CN(C)c2ccccc2CN1C(=O)CN(C)S(=O)(=O)CC
InChIInChI=1S/C17H27N3O3S/c1-5-15-12-18(3)16-10-8-7-9-14(16)11-20(15)17(21)13-19(4)24(22,23)6-2/h7-10,15H,5-6,11-13H2,1-4H3/t15-/m0/s1
InChIKeyCNWQGAVKTJTSHD-HNNXBMFYSA-N
XLogP1.53
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide?
The IUPAC name of N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide (CID 96537682) is N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide?
The canonical SMILES for N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide is CC[C@H]1CN(C)c2ccccc2CN1C(=O)CN(C)S(=O)(=O)CC.
What is the InChIKey of N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide?
The InChIKey is CNWQGAVKTJTSHD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-5-15-12-18(3)16-10-8-7-9-14(16)11-20(15)17(21)13-19(4)24(22,23)6-2/h7-10,15H,5-6,11-13H2,1-4H3/t15-/m0/s1.
What are the key properties of N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide?
N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide has a molecular weight of 353.49 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide is sourced from PubChem (CID 96537682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).