N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide

C18H19ClN4O6S — CID 10204521

IUPACN-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C18H19ClN4O6S/c1-2-3-10-20-18(25)22-30(28,29)14-7-4-12(5-8-14)21-17(24)15-11-13(23(26)27)6-9-16(15)19/h4-9,11H,2-3,10H2,1H3,(H,21,24)(H2,20,22,25)
InChIKeyGEZUGRGITXOLAO-UHFFFAOYSA-N
MW454.89 g/mol
LogP3.29
Rot. Bonds8

About N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide

N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide (PubChem CID 10204521) has the molecular formula C18H19ClN4O6S and a molecular weight of 454.89 g/mol. Its IUPAC name is N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide
PubChem CID10204521
Molecular FormulaC18H19ClN4O6S
Molecular Weight454.89 g/mol
Exact Mass454.07
IUPAC NameN-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C18H19ClN4O6S/c1-2-3-10-20-18(25)22-30(28,29)14-7-4-12(5-8-14)21-17(24)15-11-13(23(26)27)6-9-16(15)19/h4-9,11H,2-3,10H2,1H3,(H,21,24)(H2,20,22,25)
InChIKeyGEZUGRGITXOLAO-UHFFFAOYSA-N
XLogP3.29
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide
CID 17147139
2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
CID 19171139
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide
CID 39753595
tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate
CID 139962956
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
CID 11662163
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide
CID 1306199
N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 5052998
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
2-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-5-nitrobenzamide
CID 46568580
2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide
CID 33340755

Frequently Asked Questions

What is the IUPAC name of N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide (CID 10204521) is N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide is CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide?
The InChIKey is GEZUGRGITXOLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O6S/c1-2-3-10-20-18(25)22-30(28,29)14-7-4-12(5-8-14)21-17(24)15-11-13(23(26)27)6-9-16(15)19/h4-9,11H,2-3,10H2,1H3,(H,21,24)(H2,20,22,25).
What are the key properties of N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide?
N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide has a molecular weight of 454.89 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 10204521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).