2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]ethanesulfonamide

C20H26N6O6S — CID 30808078

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]ethanesulfonamide
SMILESCc1nn(CCS(=O)(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H26N6O6S/c1-13-11-18(27)21-16-7-5-6-8-17(16)25(13)19(28)12-23(4)33(31,32)10-9-24-15(3)20(26(29)30)14(2)22-24/h5-8,13H,9-12H2,1-4H3,(H,21,27)/t13-/m0/s1
InChIKeyDIUBIJAVUWMWIV-ZDUSSCGKSA-N
MW478.53 g/mol
LogP1.43
Rot. Bonds7

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]ethanesulfonamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]ethanesulfonamide (PubChem CID 30808078) has the molecular formula C20H26N6O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]ethanesulfonamide
PubChem CID30808078
Molecular FormulaC20H26N6O6S
Molecular Weight478.53 g/mol
Exact Mass478.16
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]ethanesulfonamide
SMILESCc1nn(CCS(=O)(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H26N6O6S/c1-13-11-18(27)21-16-7-5-6-8-17(16)25(13)19(28)12-23(4)33(31,32)10-9-24-15(3)20(26(29)30)14(2)22-24/h5-8,13H,9-12H2,1-4H3,(H,21,27)/t13-/m0/s1
InChIKeyDIUBIJAVUWMWIV-ZDUSSCGKSA-N
XLogP1.43
TPSA147.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 41332251
4-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-nitrobenzenesulfonamide
CID 55511712
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide
CID 42927668
4-methyl-5-[2-[methyl-(5-nitroquinolin-6-yl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 60501273
4-methyl-5-[2-[methyl-(4-methyl-2-pyridinyl)amino]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 154736410
4-chloro-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]benzenesulfonamide
CID 55689415
5-[2-[2-hydroxyethyl(methyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 56809358
N,3-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]benzamide
CID 42927689
N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]pyridine-4-carboxamide
CID 42281324
(4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8539604
(4R)-4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9391866
(4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8563672

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]ethanesulfonamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]ethanesulfonamide (CID 30808078) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]ethanesulfonamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]ethanesulfonamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]ethanesulfonamide is Cc1nn(CCS(=O)(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]ethanesulfonamide?
The InChIKey is DIUBIJAVUWMWIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26N6O6S/c1-13-11-18(27)21-16-7-5-6-8-17(16)25(13)19(28)12-23(4)33(31,32)10-9-24-15(3)20(26(29)30)14(2)22-24/h5-8,13H,9-12H2,1-4H3,(H,21,27)/t13-/m0/s1.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]ethanesulfonamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]ethanesulfonamide has a molecular weight of 478.53 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]ethanesulfonamide is sourced from PubChem (CID 30808078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).