N-(4-bromophenyl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide

C15H12BrClN2O3S — CID 2949087

IUPACN-(4-bromophenyl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc([N+](=O)[O-])cc1Cl)Nc1ccc(Br)cc1
InChIInChI=1S/C15H12BrClN2O3S/c16-10-1-3-11(4-2-10)18-15(20)7-8-23-14-6-5-12(19(21)22)9-13(14)17/h1-6,9H,7-8H2,(H,18,20)
InChIKeySQGKRNXDDCMQIG-UHFFFAOYSA-N
MW415.70 g/mol
LogP5.13
Rot. Bonds6

About N-(4-bromophenyl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide

N-(4-bromophenyl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide (PubChem CID 2949087) has the molecular formula C15H12BrClN2O3S and a molecular weight of 415.70 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide
PubChem CID2949087
Molecular FormulaC15H12BrClN2O3S
Molecular Weight415.70 g/mol
Exact Mass413.94
IUPAC NameN-(4-bromophenyl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc([N+](=O)[O-])cc1Cl)Nc1ccc(Br)cc1
InChIInChI=1S/C15H12BrClN2O3S/c16-10-1-3-11(4-2-10)18-15(20)7-8-23-14-6-5-12(19(21)22)9-13(14)17/h1-6,9H,7-8H2,(H,18,20)
InChIKeySQGKRNXDDCMQIG-UHFFFAOYSA-N
XLogP5.13
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.70
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-(4-bromophenyl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide (CID 2949087) is N-(4-bromophenyl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-(4-bromophenyl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide is O=C(CCSc1ccc([N+](=O)[O-])cc1Cl)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide?
The InChIKey is SQGKRNXDDCMQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O3S/c16-10-1-3-11(4-2-10)18-15(20)7-8-23-14-6-5-12(19(21)22)9-13(14)17/h1-6,9H,7-8H2,(H,18,20).
What are the key properties of N-(4-bromophenyl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide?
N-(4-bromophenyl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide has a molecular weight of 415.70 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 2949087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).