N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C19H22N4O6S — CID 37258902

IUPACN-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCOc1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1NS(C)(=O)=O
InChIInChI=1S/C19H22N4O6S/c1-29-18-12-14(6-7-15(18)21-30(2,27)28)20-19(24)13-5-8-16(17(11-13)23(25)26)22-9-3-4-10-22/h5-8,11-12,21H,3-4,9-10H2,1-2H3,(H,20,24)
InChIKeySAHCYLFIKWTSFZ-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.83
Rot. Bonds7

About N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 37258902) has the molecular formula C19H22N4O6S and a molecular weight of 434.47 g/mol. Its IUPAC name is N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID37258902
Molecular FormulaC19H22N4O6S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC NameN-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCOc1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1NS(C)(=O)=O
InChIInChI=1S/C19H22N4O6S/c1-29-18-12-14(6-7-15(18)21-30(2,27)28)20-19(24)13-5-8-16(17(11-13)23(25)26)22-9-3-4-10-22/h5-8,11-12,21H,3-4,9-10H2,1-2H3,(H,20,24)
InChIKeySAHCYLFIKWTSFZ-UHFFFAOYSA-N
XLogP2.83
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.83
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

N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17117608
4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide
CID 37260133
N-(3,5-dimethoxyphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7409582
N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 39862343
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2946986
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46540871
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 3602525
4-(3-methylpiperidin-1-yl)-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 18273584

Frequently Asked Questions

What is the IUPAC name of N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 37258902) is N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is COc1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1NS(C)(=O)=O.
What is the InChIKey of N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is SAHCYLFIKWTSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6S/c1-29-18-12-14(6-7-15(18)21-30(2,27)28)20-19(24)13-5-8-16(17(11-13)23(25)26)22-9-3-4-10-22/h5-8,11-12,21H,3-4,9-10H2,1-2H3,(H,20,24).
What are the key properties of N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 434.47 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 37258902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).