N-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-methylphenyl]-2-nitrobenzamide

C19H15ClN4O6S2 — CID 22064423

IUPACN-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-methylphenyl]-2-nitrobenzamide
SMILESCc1cc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)ccc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15ClN4O6S2/c1-11-10-12(21-19(26)23-32(29,30)17-9-8-16(20)31-17)6-7-14(11)22-18(25)13-4-2-3-5-15(13)24(27)28/h2-10H,1H3,(H,22,25)(H2,21,23,26)
InChIKeyZSBRYPMDTARMDA-UHFFFAOYSA-N
MW494.94 g/mol
LogP4.38
Rot. Bonds6

About N-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-methylphenyl]-2-nitrobenzamide

N-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-methylphenyl]-2-nitrobenzamide (PubChem CID 22064423) has the molecular formula C19H15ClN4O6S2 and a molecular weight of 494.94 g/mol. Its IUPAC name is N-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-methylphenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-methylphenyl]-2-nitrobenzamide
PubChem CID22064423
Molecular FormulaC19H15ClN4O6S2
Molecular Weight494.94 g/mol
Exact Mass494.01
IUPAC NameN-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-methylphenyl]-2-nitrobenzamide
SMILESCc1cc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)ccc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15ClN4O6S2/c1-11-10-12(21-19(26)23-32(29,30)17-9-8-16(20)31-17)6-7-14(11)22-18(25)13-4-2-3-5-15(13)24(27)28/h2-10H,1H3,(H,22,25)(H2,21,23,26)
InChIKeyZSBRYPMDTARMDA-UHFFFAOYSA-N
XLogP4.38
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-chloro-5-(propanoylamino)phenyl]-2-nitrobenzamide
CID 895181
N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 997658
[2-[(2-nitrobenzoyl)amino]phenyl]carbamic acid
CID 69256902
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide
CID 42157070
2-nitro-N-(2,4,5-trichlorophenyl)benzamide
CID 711434
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzamide
CID 64786319
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
5-chloro-N-(2-methylphenyl)-2-nitrobenzamide
CID 2599162
N-(2-fluoro-4-methylphenyl)-2-nitrobenzamide
CID 26522920
N-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2-nitrobenzamide
CID 38299823
N-(2-methylsulfonylphenyl)-2-nitrobenzamide
CID 22245129

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-methylphenyl]-2-nitrobenzamide?
The IUPAC name of N-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-methylphenyl]-2-nitrobenzamide (CID 22064423) is N-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-methylphenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-methylphenyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-methylphenyl]-2-nitrobenzamide is Cc1cc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)ccc1NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-methylphenyl]-2-nitrobenzamide?
The InChIKey is ZSBRYPMDTARMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O6S2/c1-11-10-12(21-19(26)23-32(29,30)17-9-8-16(20)31-17)6-7-14(11)22-18(25)13-4-2-3-5-15(13)24(27)28/h2-10H,1H3,(H,22,25)(H2,21,23,26).
What are the key properties of N-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-methylphenyl]-2-nitrobenzamide?
N-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-methylphenyl]-2-nitrobenzamide has a molecular weight of 494.94 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-methylphenyl]-2-nitrobenzamide is sourced from PubChem (CID 22064423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).