N-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide

C23H18ClN3O6S — CID 35350015

IUPACN-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2Cl)c1
InChIInChI=1S/C23H18ClN3O6S/c1-34(32,33)19-4-2-3-16(13-19)23(29)26-21-11-8-17(14-20(21)24)25-22(28)12-7-15-5-9-18(10-6-15)27(30)31/h2-14H,1H3,(H,25,28)(H,26,29)/b12-7+
InChIKeyBVFZETSHNLCAQH-KPKJPENVSA-N
MW499.93 g/mol
LogP4.56
Rot. Bonds7

About N-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide

N-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide (PubChem CID 35350015) has the molecular formula C23H18ClN3O6S and a molecular weight of 499.93 g/mol. Its IUPAC name is N-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
PubChem CID35350015
Molecular FormulaC23H18ClN3O6S
Molecular Weight499.93 g/mol
Exact Mass499.06
IUPAC NameN-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2Cl)c1
InChIInChI=1S/C23H18ClN3O6S/c1-34(32,33)19-4-2-3-16(13-19)23(29)26-21-11-8-17(14-20(21)24)25-22(28)12-7-15-5-9-18(10-6-15)27(30)31/h2-14H,1H3,(H,25,28)(H,26,29)/b12-7+
InChIKeyBVFZETSHNLCAQH-KPKJPENVSA-N
XLogP4.56
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

N-[2-chloro-4-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
CID 24667870
N-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
CID 24667824
N-[2-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
CID 24667823
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334931
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3377274
N-[2-chloro-4-(cyclopentanecarbonylamino)phenyl]-3-methylsulfonylbenzamide
CID 24667735
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691
N-(4-amino-2-chlorophenyl)-3-methylsulfonylbenzamide
CID 16773286
N-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide
CID 35345299
N-[3-chloro-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-3-(methoxymethyl)benzamide
CID 24667859
N-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide
CID 25471452
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide (CID 35350015) is N-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2Cl)c1.
What is the InChIKey of N-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide?
The InChIKey is BVFZETSHNLCAQH-KPKJPENVSA-N. The full InChI is InChI=1S/C23H18ClN3O6S/c1-34(32,33)19-4-2-3-16(13-19)23(29)26-21-11-8-17(14-20(21)24)25-22(28)12-7-15-5-9-18(10-6-15)27(30)31/h2-14H,1H3,(H,25,28)(H,26,29)/b12-7+.
What are the key properties of N-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide?
N-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide has a molecular weight of 499.93 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 35350015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).