N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide

C24H22ClN3O5S2 — CID 164848770

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide
SMILESC#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])C(=O)Cc2ccsc2)cc1
InChIInChI=1S/C24H22ClN3O5S2/c1-2-11-26-35(32,33)22-6-3-18(4-7-22)9-12-27(24(29)14-19-10-13-34-17-19)16-20-15-21(25)5-8-23(20)28(30)31/h1,3-8,10,13,15,17,26H,9,11-12,14,16H2
InChIKeyPSCBXAMNXDCGEP-UHFFFAOYSA-N
MW532.04 g/mol
LogP4.04
Rot. Bonds11

About N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide

N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide (PubChem CID 164848770) has the molecular formula C24H22ClN3O5S2 and a molecular weight of 532.04 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide
PubChem CID164848770
Molecular FormulaC24H22ClN3O5S2
Molecular Weight532.04 g/mol
Exact Mass531.07
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide
SMILESC#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])C(=O)Cc2ccsc2)cc1
InChIInChI=1S/C24H22ClN3O5S2/c1-2-11-26-35(32,33)22-6-3-18(4-7-22)9-12-27(24(29)14-19-10-13-34-17-19)16-20-15-21(25)5-8-23(20)28(30)31/h1,3-8,10,13,15,17,26H,9,11-12,14,16H2
InChIKeyPSCBXAMNXDCGEP-UHFFFAOYSA-N
XLogP4.04
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 54.04
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
CID 164848783
N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide
CID 155533781
(2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
CID 155295005
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-hydroxyphenyl)methyl]-2-thiophen-3-ylacetamide
CID 57456389
4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide
CID 155579167
N-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-N-[2-[4-[(4-methoxyphenyl)methylsulfamoyl]phenyl]ethyl]-2-phenylacetamide;N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[2-[4-[(4-methoxyphenyl)methylsulfamoyl]phenyl]ethyl]-2-phenylacetamide
CID 167678238
N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(propylsulfamoyl)phenyl]phenyl]-2-thiophen-3-ylacetamide
CID 171777081
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 82847383
N-(2-aminoethyl)-N-(2-phenylethyl)-2-thiophen-3-ylacetamide
CID 120885888
N-[(4-chlorophenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 33313792
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine
CID 142706103

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide (CID 164848770) is N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide is C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])C(=O)Cc2ccsc2)cc1.
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide?
The InChIKey is PSCBXAMNXDCGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S2/c1-2-11-26-35(32,33)22-6-3-18(4-7-22)9-12-27(24(29)14-19-10-13-34-17-19)16-20-15-21(25)5-8-23(20)28(30)31/h1,3-8,10,13,15,17,26H,9,11-12,14,16H2.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide?
N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide has a molecular weight of 532.04 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 164848770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).