2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride

C21H19ClN4O5S — CID 141328022

IUPAC2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride
SMILESCOc1ccccc1NC(=O)c1c(NC(N)=O)cccc1Sc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C21H18N4O5S.ClH/c1-30-17-7-3-2-5-15(17)23-20(26)19-16(24-21(22)27)6-4-8-18(19)31-14-11-9-13(10-12-14)25(28)29;/h2-12H,1H3,(H,23,26)(H3,22,24,27);1H
InChIKeyXFTANBKZZYMJAL-UHFFFAOYSA-N
MW474.93 g/mol
LogP4.92
Rot. Bonds7

About 2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride

2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride (PubChem CID 141328022) has the molecular formula C21H19ClN4O5S and a molecular weight of 474.93 g/mol. Its IUPAC name is 2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride
PubChem CID141328022
Molecular FormulaC21H19ClN4O5S
Molecular Weight474.93 g/mol
Exact Mass474.08
IUPAC Name2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride
SMILESCOc1ccccc1NC(=O)c1c(NC(N)=O)cccc1Sc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C21H18N4O5S.ClH/c1-30-17-7-3-2-5-15(17)23-20(26)19-16(24-21(22)27)6-4-8-18(19)31-14-11-9-13(10-12-14)25(28)29;/h2-12H,1H3,(H,23,26)(H3,22,24,27);1H
InChIKeyXFTANBKZZYMJAL-UHFFFAOYSA-N
XLogP4.92
TPSA136.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.93
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid
CID 118387004
N-(2-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1317590
2-[(2-aminoacetyl)amino]-N-(2-methoxyphenyl)-6-(4-methylphenyl)sulfonylbenzamide;2-[(2-aminoacetyl)amino]-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;2-amino-N-(2-methoxyphenyl)-6-(4-methylphenyl)sulfonylbenzamide;2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;dihydrochloride
CID 162240361
2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide
CID 134816594
4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid
CID 71811804
2-amino-N-(2-methoxyphenyl)-6-pyridin-4-ylsulfanylbenzamide
CID 155516174
N-(2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzamide
CID 70867899
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
ethane;(2-methoxyphenyl)urea
CID 143063924
N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1299111
2-bromo-N-(2-methoxyphenyl)-5-nitrobenzamide
CID 1371919
N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 2389976

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride?
The IUPAC name of 2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride (CID 141328022) is 2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride.
What is the SMILES notation for 2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride?
The canonical SMILES for 2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride is COc1ccccc1NC(=O)c1c(NC(N)=O)cccc1Sc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride?
The InChIKey is XFTANBKZZYMJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S.ClH/c1-30-17-7-3-2-5-15(17)23-20(26)19-16(24-21(22)27)6-4-8-18(19)31-14-11-9-13(10-12-14)25(28)29;/h2-12H,1H3,(H,23,26)(H3,22,24,27);1H.
What are the key properties of 2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride?
2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride has a molecular weight of 474.93 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride is sourced from PubChem (CID 141328022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).