N-[[4-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide

C18H15ClN4O5S2 — CID 108782673

IUPACN-[[4-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2csc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C18H15ClN4O5S2/c1-11(24)20-9-12-2-4-13(5-3-12)16-10-29-18(21-16)22-30(27,28)14-6-7-15(19)17(8-14)23(25)26/h2-8,10H,9H2,1H3,(H,20,24)(H,21,22)
InChIKeyDWCMFJQQTBCUHT-UHFFFAOYSA-N
MW466.93 g/mol
LogP3.81
Rot. Bonds7

About N-[[4-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide

N-[[4-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide (PubChem CID 108782673) has the molecular formula C18H15ClN4O5S2 and a molecular weight of 466.93 g/mol. Its IUPAC name is N-[[4-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
PubChem CID108782673
Molecular FormulaC18H15ClN4O5S2
Molecular Weight466.93 g/mol
Exact Mass466.02
IUPAC NameN-[[4-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2csc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C18H15ClN4O5S2/c1-11(24)20-9-12-2-4-13(5-3-12)16-10-29-18(21-16)22-30(27,28)14-6-7-15(19)17(8-14)23(25)26/h2-8,10H,9H2,1H3,(H,20,24)(H,21,22)
InChIKeyDWCMFJQQTBCUHT-UHFFFAOYSA-N
XLogP3.81
TPSA131.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(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-[[4-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 108782675
4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 108780347
N-[[4-[2-[(2-methoxy-5-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 108782677
4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 17372210
N-[[4-[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 9343278
4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4501031
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-chlorobenzamide
CID 42568023
N-[[4-[2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 108776313
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
CID 19203678
4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2314903
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
CID 108762412
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 19203791

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide (CID 108782673) is N-[[4-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(-c2csc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of N-[[4-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
The InChIKey is DWCMFJQQTBCUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O5S2/c1-11(24)20-9-12-2-4-13(5-3-12)16-10-29-18(21-16)22-30(27,28)14-6-7-15(19)17(8-14)23(25)26/h2-8,10H,9H2,1H3,(H,20,24)(H,21,22).
What are the key properties of N-[[4-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
N-[[4-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide has a molecular weight of 466.93 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 108782673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).