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

C25H25ClN4O5S2 — CID 164848783

IUPAC(2S)-2-amino-N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
SMILESC#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])C(=O)[C@@H](N)Cc2cccs2)cc1
InChIInChI=1S/C25H25ClN4O5S2/c1-2-12-28-37(34,35)22-8-5-18(6-9-22)11-13-29(25(31)23(27)16-21-4-3-14-36-21)17-19-15-20(26)7-10-24(19)30(32)33/h1,3-10,14-15,23,28H,11-13,16-17,27H2/t23-/m0/s1
InChIKeyQRXMJNWYFDOHGU-QHCPKHFHSA-N
MW561.09 g/mol
LogP3.36
Rot. Bonds12

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

(2S)-2-amino-N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide (PubChem CID 164848783) has the molecular formula C25H25ClN4O5S2 and a molecular weight of 561.09 g/mol. Its IUPAC name is (2S)-2-amino-N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
PubChem CID164848783
Molecular FormulaC25H25ClN4O5S2
Molecular Weight561.09 g/mol
Exact Mass560.10
IUPAC Name(2S)-2-amino-N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
SMILESC#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])C(=O)[C@@H](N)Cc2cccs2)cc1
InChIInChI=1S/C25H25ClN4O5S2/c1-2-12-28-37(34,35)22-8-5-18(6-9-22)11-13-29(25(31)23(27)16-21-4-3-14-36-21)17-19-15-20(26)7-10-24(19)30(32)33/h1,3-10,14-15,23,28H,11-13,16-17,27H2/t23-/m0/s1
InChIKeyQRXMJNWYFDOHGU-QHCPKHFHSA-N
XLogP3.36
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.09
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
CID 155295005
N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide
CID 164848770
N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide
CID 155533781
5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide
CID 167558007
4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide
CID 155579167
4-fluoro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046947
4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046946
3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 82781483
5-[(4-chlorophenyl)methyl-(1-thiophen-2-ylpropan-2-yl)sulfamoyl]-2-methylbenzamide
CID 47027380
3-hydroxy-N-methyl-4-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 103712023
4-propyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 3793246
4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 9166650

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide (CID 164848783) is (2S)-2-amino-N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide is C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])C(=O)[C@@H](N)Cc2cccs2)cc1.
What is the InChIKey of (2S)-2-amino-N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide?
The InChIKey is QRXMJNWYFDOHGU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25ClN4O5S2/c1-2-12-28-37(34,35)22-8-5-18(6-9-22)11-13-29(25(31)23(27)16-21-4-3-14-36-21)17-19-15-20(26)7-10-24(19)30(32)33/h1,3-10,14-15,23,28H,11-13,16-17,27H2/t23-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide?
(2S)-2-amino-N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide has a molecular weight of 561.09 g/mol, XLogP of 3.36, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 164848783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).