N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide

C21H17N3O5S — CID 1362502

IUPACN-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17N3O5S/c25-21(16-5-9-18(10-6-16)24(26)27)22-17-7-11-19(12-8-17)30(28,29)23-14-13-15-3-1-2-4-20(15)23/h1-12H,13-14H2,(H,22,25)
InChIKeyKYHUUJQMJFCMCE-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.60
Rot. Bonds5

About N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide

N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide (PubChem CID 1362502) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide
PubChem CID1362502
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC NameN-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17N3O5S/c25-21(16-5-9-18(10-6-16)24(26)27)22-17-7-11-19(12-8-17)30(28,29)23-14-13-15-3-1-2-4-20(15)23/h1-12H,13-14H2,(H,22,25)
InChIKeyKYHUUJQMJFCMCE-UHFFFAOYSA-N
XLogP3.60
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-phenylbenzamide
CID 1010301
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]pyridine-4-carboxamide
CID 4930404
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-2-(4-nitrophenoxy)propanamide
CID 4951255
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 23800625
N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide
CID 51065931
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-methylphenyl)benzamide
CID 109061663
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-phenylurea
CID 1150802
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-(2-methylpropoxy)benzamide
CID 4937060
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
3-(2,3-dihydroindol-1-ylsulfonyl)-N-phenylbenzamide
CID 2704832

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide (CID 1362502) is N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide is O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide?
The InChIKey is KYHUUJQMJFCMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c25-21(16-5-9-18(10-6-16)24(26)27)22-17-7-11-19(12-8-17)30(28,29)23-14-13-15-3-1-2-4-20(15)23/h1-12H,13-14H2,(H,22,25).
What are the key properties of N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide?
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide has a molecular weight of 423.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 1362502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).