N-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide

C17H25N3O6S — CID 15233441

IUPACN-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide
SMILESCCCC(=O)Nc1cc(NS(C)(=O)=O)c(OC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O6S/c1-3-7-17(21)18-13-10-14(19-27(2,24)25)16(11-15(13)20(22)23)26-12-8-5-4-6-9-12/h10-12,19H,3-9H2,1-2H3,(H,18,21)
InChIKeyWLMAIIIHHKQYFQ-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.42
Rot. Bonds8

About N-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide

N-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide (PubChem CID 15233441) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide.

Molecular Properties

Compound NameN-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide
PubChem CID15233441
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC NameN-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide
SMILESCCCC(=O)Nc1cc(NS(C)(=O)=O)c(OC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O6S/c1-3-7-17(21)18-13-10-14(19-27(2,24)25)16(11-15(13)20(22)23)26-12-8-5-4-6-9-12/h10-12,19H,3-9H2,1-2H3,(H,18,21)
InChIKeyWLMAIIIHHKQYFQ-UHFFFAOYSA-N
XLogP3.42
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.42
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

sodium N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide
CID 67863952
N-[4-cyclohexyloxy-3-(methanesulfonamido)phenyl]-2-oxobutanamide
CID 139613409
N-(4,5-diethoxy-2-nitrophenyl)butanamide
CID 86912973
2-chloro-N-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]acetamide
CID 15285981
methyl 6-[5-(methanesulfonamido)-2-nitro-4-phenoxyanilino]-6-oxohexanoate
CID 139618763
N-[(2-cyclohexyloxy-4-nitrophenyl)methyl]butanamide
CID 141225863
N-[4-cyclohexyloxy-3-(methanesulfonamido)phenyl]-2-(cyclopropylamino)acetamide
CID 22406117
2-chloro-N-[4-(2-chlorophenoxy)-5-(methanesulfonamido)-2-nitrophenyl]acetamide
CID 22406118
N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide
CID 158974603
N-(2-cyclohexyloxy-4-nitrophenyl)-1,1,1-trifluoromethanesulfonamide
CID 14771324
N-(2-cyclohexyloxy-4-nitrophenyl)acetamide
CID 46830015
3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide
CID 62098274

Frequently Asked Questions

What is the IUPAC name of N-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide?
The IUPAC name of N-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide (CID 15233441) is N-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide.
What is the SMILES notation for N-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide?
The canonical SMILES for N-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide is CCCC(=O)Nc1cc(NS(C)(=O)=O)c(OC2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide?
The InChIKey is WLMAIIIHHKQYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-3-7-17(21)18-13-10-14(19-27(2,24)25)16(11-15(13)20(22)23)26-12-8-5-4-6-9-12/h10-12,19H,3-9H2,1-2H3,(H,18,21).
What are the key properties of N-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide?
N-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide has a molecular weight of 399.47 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide is sourced from PubChem (CID 15233441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).