N-[3-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]phenyl]furan-2-carboxamide

C24H26N4O6S — CID 32876147

IUPACN-[3-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1cccc(CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C24H26N4O6S/c29-24(23-9-6-14-34-23)26-19-8-5-7-18(15-19)17-25-21-11-10-20(16-22(21)28(30)31)35(32,33)27-12-3-1-2-4-13-27/h5-11,14-16,25H,1-4,12-13,17H2,(H,26,29)
InChIKeyMSFSANCVVKRSDS-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.62
Rot. Bonds8

About N-[3-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]phenyl]furan-2-carboxamide

N-[3-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]phenyl]furan-2-carboxamide (PubChem CID 32876147) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[3-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]phenyl]furan-2-carboxamide
PubChem CID32876147
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC NameN-[3-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1cccc(CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C24H26N4O6S/c29-24(23-9-6-14-34-23)26-19-8-5-7-18(15-19)17-25-21-11-10-20(16-22(21)28(30)31)35(32,33)27-12-3-1-2-4-13-27/h5-11,14-16,25H,1-4,12-13,17H2,(H,26,29)
InChIKeyMSFSANCVVKRSDS-UHFFFAOYSA-N
XLogP4.62
TPSA134.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.62
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'}

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111209
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 24632050
N-[3-[(4-nitroanilino)methyl]phenyl]furan-2-carboxamide
CID 32878628
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
N-[4-[[(5-piperidin-1-ylsulfonyl-2-pyridinyl)amino]methyl]phenyl]furan-2-carboxamide
CID 30756951
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]furan-2-carboxamide
CID 3592992
N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
CID 13098766
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133271890
2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4884990
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]phenyl]furan-2-carboxamide (CID 32876147) is N-[3-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]phenyl]furan-2-carboxamide is O=C(Nc1cccc(CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])c1)c1ccco1.
What is the InChIKey of N-[3-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is MSFSANCVVKRSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S/c29-24(23-9-6-14-34-23)26-19-8-5-7-18(15-19)17-25-21-11-10-20(16-22(21)28(30)31)35(32,33)27-12-3-1-2-4-13-27/h5-11,14-16,25H,1-4,12-13,17H2,(H,26,29).
What are the key properties of N-[3-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]phenyl]furan-2-carboxamide?
N-[3-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 32876147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).