2-[3-chloro-4-[4-[2-[2-methoxyethyl-(2-nitrophenyl)sulfonylamino]ethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate

C31H33ClN4O10S — CID 58984624

IUPAC2-[3-chloro-4-[4-[2-[2-methoxyethyl-(2-nitrophenyl)sulfonylamino]ethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate
SMILESCOCCN(CCN1Cc2ccccc2N(C(=O)c2ccc(OCCOC(C)=O)cc2Cl)CC1=O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C31H33ClN4O10S/c1-22(37)45-17-18-46-24-11-12-25(26(32)19-24)31(39)35-21-30(38)33(20-23-7-3-4-8-27(23)35)13-14-34(15-16-44-2)47(42,43)29-10-6-5-9-28(29)36(40)41/h3-12,19H,13-18,20-21H2,1-2H3
InChIKeyHTZOTYMQODORPR-UHFFFAOYSA-N
MW689.14 g/mol
LogP3.52
Rot. Bonds14

About 2-[3-chloro-4-[4-[2-[2-methoxyethyl-(2-nitrophenyl)sulfonylamino]ethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate

2-[3-chloro-4-[4-[2-[2-methoxyethyl-(2-nitrophenyl)sulfonylamino]ethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate (PubChem CID 58984624) has the molecular formula C31H33ClN4O10S and a molecular weight of 689.14 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-[2-[2-methoxyethyl-(2-nitrophenyl)sulfonylamino]ethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[3-chloro-4-[4-[2-[2-methoxyethyl-(2-nitrophenyl)sulfonylamino]ethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate
PubChem CID58984624
Molecular FormulaC31H33ClN4O10S
Molecular Weight689.14 g/mol
Exact Mass688.16
IUPAC Name2-[3-chloro-4-[4-[2-[2-methoxyethyl-(2-nitrophenyl)sulfonylamino]ethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate
SMILESCOCCN(CCN1Cc2ccccc2N(C(=O)c2ccc(OCCOC(C)=O)cc2Cl)CC1=O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C31H33ClN4O10S/c1-22(37)45-17-18-46-24-11-12-25(26(32)19-24)31(39)35-21-30(38)33(20-23-7-3-4-8-27(23)35)13-14-34(15-16-44-2)47(42,43)29-10-6-5-9-28(29)36(40)41/h3-12,19H,13-18,20-21H2,1-2H3
InChIKeyHTZOTYMQODORPR-UHFFFAOYSA-N
XLogP3.52
TPSA165.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.14
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(benzotriazol-1-ylmethyl)-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate
CID 58984673
2-[3-chloro-4-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate
CID 69349085
2-[3-chloro-4-[4-[2-[2-(3-morpholin-4-ylpropanoyl)hydrazinyl]-2-oxoethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate
CID 69349026
2-[3-chloro-4-[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate
CID 69452417
2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid
CID 69348003
tert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate
CID 58984667
4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one
CID 11604962
N-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide
CID 71163045
1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one
CID 11683913
(2-chloro-4-nitrophenyl)-[(3S)-3-(hydroxymethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone
CID 58653122
N-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)oxy]propyl]-2-nitro-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 90229642
(3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756485

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-[2-[2-methoxyethyl-(2-nitrophenyl)sulfonylamino]ethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate?
The IUPAC name of 2-[3-chloro-4-[4-[2-[2-methoxyethyl-(2-nitrophenyl)sulfonylamino]ethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate (CID 58984624) is 2-[3-chloro-4-[4-[2-[2-methoxyethyl-(2-nitrophenyl)sulfonylamino]ethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate.
What is the SMILES notation for 2-[3-chloro-4-[4-[2-[2-methoxyethyl-(2-nitrophenyl)sulfonylamino]ethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate?
The canonical SMILES for 2-[3-chloro-4-[4-[2-[2-methoxyethyl-(2-nitrophenyl)sulfonylamino]ethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate is COCCN(CCN1Cc2ccccc2N(C(=O)c2ccc(OCCOC(C)=O)cc2Cl)CC1=O)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[3-chloro-4-[4-[2-[2-methoxyethyl-(2-nitrophenyl)sulfonylamino]ethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate?
The InChIKey is HTZOTYMQODORPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O10S/c1-22(37)45-17-18-46-24-11-12-25(26(32)19-24)31(39)35-21-30(38)33(20-23-7-3-4-8-27(23)35)13-14-34(15-16-44-2)47(42,43)29-10-6-5-9-28(29)36(40)41/h3-12,19H,13-18,20-21H2,1-2H3.
What are the key properties of 2-[3-chloro-4-[4-[2-[2-methoxyethyl-(2-nitrophenyl)sulfonylamino]ethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate?
2-[3-chloro-4-[4-[2-[2-methoxyethyl-(2-nitrophenyl)sulfonylamino]ethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate has a molecular weight of 689.14 g/mol, XLogP of 3.52, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[4-[2-[2-methoxyethyl-(2-nitrophenyl)sulfonylamino]ethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate is sourced from PubChem (CID 58984624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).