(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide

C15H21ClN4O5S — CID 41331845

IUPAC(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCC(NS(C)(=O)=O)CC1
InChIInChI=1S/C15H21ClN4O5S/c1-10(19-7-5-11(6-8-19)18-26(2,24)25)15(21)17-14-9-12(20(22)23)3-4-13(14)16/h3-4,9-11,18H,5-8H2,1-2H3,(H,17,21)/t10-/m0/s1
InChIKeyXEPCCNCGTSTUAL-JTQLQIEISA-N
MW404.88 g/mol
LogP1.59
Rot. Bonds6

About (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide

(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide (PubChem CID 41331845) has the molecular formula C15H21ClN4O5S and a molecular weight of 404.88 g/mol. Its IUPAC name is (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide
PubChem CID41331845
Molecular FormulaC15H21ClN4O5S
Molecular Weight404.88 g/mol
Exact Mass404.09
IUPAC Name(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCC(NS(C)(=O)=O)CC1
InChIInChI=1S/C15H21ClN4O5S/c1-10(19-7-5-11(6-8-19)18-26(2,24)25)15(21)17-14-9-12(20(22)23)3-4-13(14)16/h3-4,9-11,18H,5-8H2,1-2H3,(H,17,21)/t10-/m0/s1
InChIKeyXEPCCNCGTSTUAL-JTQLQIEISA-N
XLogP1.59
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 51.59
H-Bond Donors ≤ 52
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-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-chloro-5-nitrophenyl)propanamide
CID 120775302
N-(2-chloro-4-nitrophenyl)-2-(4-hydroxypiperidin-1-yl)propanamide
CID 46801980
(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
CID 2120035
N-(2,4-difluorophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide
CID 86914703
N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46801147
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
(2S)-2-[4-(methanesulfonamido)piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 41331851
(2S)-N-(2,5-dichlorophenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 2690347
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-[4-(dimethylamino)piperidin-1-yl]propanamide
CID 112840558
N-(2-chloro-4-nitrophenyl)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propanamide
CID 55601018
2-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 55478057
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide
CID 42122346

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide?
The IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide (CID 41331845) is (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide is C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCC(NS(C)(=O)=O)CC1.
What is the InChIKey of (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide?
The InChIKey is XEPCCNCGTSTUAL-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21ClN4O5S/c1-10(19-7-5-11(6-8-19)18-26(2,24)25)15(21)17-14-9-12(20(22)23)3-4-13(14)16/h3-4,9-11,18H,5-8H2,1-2H3,(H,17,21)/t10-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide?
(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide has a molecular weight of 404.88 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide is sourced from PubChem (CID 41331845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).