N-[2-chloro-4-(sulfonylamino)phenyl]-3,5-dinitrobenzamide

C13H7ClN4O7S — CID 177405482

IUPACN-[2-chloro-4-(sulfonylamino)phenyl]-3,5-dinitrobenzamide
SMILESO=C(Nc1ccc(N=S(=O)=O)cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H7ClN4O7S/c14-11-5-8(16-26(24)25)1-2-12(11)15-13(19)7-3-9(17(20)21)6-10(4-7)18(22)23/h1-6H,(H,15,19)
InChIKeyKYHNSCUXBWTQCX-UHFFFAOYSA-N
MW398.74 g/mol
LogP3.10
Rot. Bonds5

About N-[2-chloro-4-(sulfonylamino)phenyl]-3,5-dinitrobenzamide

N-[2-chloro-4-(sulfonylamino)phenyl]-3,5-dinitrobenzamide (PubChem CID 177405482) has the molecular formula C13H7ClN4O7S and a molecular weight of 398.74 g/mol. Its IUPAC name is N-[2-chloro-4-(sulfonylamino)phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-chloro-4-(sulfonylamino)phenyl]-3,5-dinitrobenzamide
PubChem CID177405482
Molecular FormulaC13H7ClN4O7S
Molecular Weight398.74 g/mol
Exact Mass397.97
IUPAC NameN-[2-chloro-4-(sulfonylamino)phenyl]-3,5-dinitrobenzamide
SMILESO=C(Nc1ccc(N=S(=O)=O)cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H7ClN4O7S/c14-11-5-8(16-26(24)25)1-2-12(11)15-13(19)7-3-9(17(20)21)6-10(4-7)18(22)23/h1-6H,(H,15,19)
InChIKeyKYHNSCUXBWTQCX-UHFFFAOYSA-N
XLogP3.10
TPSA161.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.74
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide
CID 3379159
3-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-nitrobenzamide
CID 5193542
N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3382172
3-chloro-N-(2-chloro-4-nitrophenyl)-4-hydroxybenzamide
CID 25217158
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide
CID 3882039
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
N-(2-chlorophenyl)-3-methoxy-5-nitrobenzamide
CID 17440781
3,5-dinitro-N-(2,4,6-trichlorophenyl)benzamide
CID 3457149
3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide
CID 9095279
1-N,3-N-bis(2-fluorophenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 2873591
3,5-dichloro-N-(2-chloro-4-nitrophenyl)-4-ethoxybenzamide
CID 2977495

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(sulfonylamino)phenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-chloro-4-(sulfonylamino)phenyl]-3,5-dinitrobenzamide (CID 177405482) is N-[2-chloro-4-(sulfonylamino)phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-chloro-4-(sulfonylamino)phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-chloro-4-(sulfonylamino)phenyl]-3,5-dinitrobenzamide is O=C(Nc1ccc(N=S(=O)=O)cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-chloro-4-(sulfonylamino)phenyl]-3,5-dinitrobenzamide?
The InChIKey is KYHNSCUXBWTQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4O7S/c14-11-5-8(16-26(24)25)1-2-12(11)15-13(19)7-3-9(17(20)21)6-10(4-7)18(22)23/h1-6H,(H,15,19).
What are the key properties of N-[2-chloro-4-(sulfonylamino)phenyl]-3,5-dinitrobenzamide?
N-[2-chloro-4-(sulfonylamino)phenyl]-3,5-dinitrobenzamide has a molecular weight of 398.74 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(sulfonylamino)phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 177405482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).