N-[4-[[naphthalen-2-ylmethyl-(2-nitrophenyl)sulfonylamino]methyl]phenyl]-4-phenylbenzamide

C37H29N3O5S — CID 25186772

IUPACN-[4-[[naphthalen-2-ylmethyl-(2-nitrophenyl)sulfonylamino]methyl]phenyl]-4-phenylbenzamide
SMILESO=C(Nc1ccc(CN(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C37H29N3O5S/c41-37(32-20-18-31(19-21-32)29-8-2-1-3-9-29)38-34-22-15-27(16-23-34)25-39(26-28-14-17-30-10-4-5-11-33(30)24-28)46(44,45)36-13-7-6-12-35(36)40(42)43/h1-24H,25-26H2,(H,38,41)
InChIKeyIMROQPOUMMNHGS-UHFFFAOYSA-N
MW627.72 g/mol
LogP8.06
Rot. Bonds10

About N-[4-[[naphthalen-2-ylmethyl-(2-nitrophenyl)sulfonylamino]methyl]phenyl]-4-phenylbenzamide

N-[4-[[naphthalen-2-ylmethyl-(2-nitrophenyl)sulfonylamino]methyl]phenyl]-4-phenylbenzamide (PubChem CID 25186772) has the molecular formula C37H29N3O5S and a molecular weight of 627.72 g/mol. Its IUPAC name is N-[4-[[naphthalen-2-ylmethyl-(2-nitrophenyl)sulfonylamino]methyl]phenyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[[naphthalen-2-ylmethyl-(2-nitrophenyl)sulfonylamino]methyl]phenyl]-4-phenylbenzamide
PubChem CID25186772
Molecular FormulaC37H29N3O5S
Molecular Weight627.72 g/mol
Exact Mass627.18
IUPAC NameN-[4-[[naphthalen-2-ylmethyl-(2-nitrophenyl)sulfonylamino]methyl]phenyl]-4-phenylbenzamide
SMILESO=C(Nc1ccc(CN(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C37H29N3O5S/c41-37(32-20-18-31(19-21-32)29-8-2-1-3-9-29)38-34-22-15-27(16-23-34)25-39(26-28-14-17-30-10-4-5-11-33(30)24-28)46(44,45)36-13-7-6-12-35(36)40(42)43/h1-24H,25-26H2,(H,38,41)
InChIKeyIMROQPOUMMNHGS-UHFFFAOYSA-N
XLogP8.06
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 58.06
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[[naphthalen-2-ylmethyl-(2-nitrophenyl)sulfonylamino]methyl]phenyl]-4-phenylbenzamide?
The IUPAC name of N-[4-[[naphthalen-2-ylmethyl-(2-nitrophenyl)sulfonylamino]methyl]phenyl]-4-phenylbenzamide (CID 25186772) is N-[4-[[naphthalen-2-ylmethyl-(2-nitrophenyl)sulfonylamino]methyl]phenyl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-[[naphthalen-2-ylmethyl-(2-nitrophenyl)sulfonylamino]methyl]phenyl]-4-phenylbenzamide?
The canonical SMILES for N-[4-[[naphthalen-2-ylmethyl-(2-nitrophenyl)sulfonylamino]methyl]phenyl]-4-phenylbenzamide is O=C(Nc1ccc(CN(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[4-[[naphthalen-2-ylmethyl-(2-nitrophenyl)sulfonylamino]methyl]phenyl]-4-phenylbenzamide?
The InChIKey is IMROQPOUMMNHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3O5S/c41-37(32-20-18-31(19-21-32)29-8-2-1-3-9-29)38-34-22-15-27(16-23-34)25-39(26-28-14-17-30-10-4-5-11-33(30)24-28)46(44,45)36-13-7-6-12-35(36)40(42)43/h1-24H,25-26H2,(H,38,41).
What are the key properties of N-[4-[[naphthalen-2-ylmethyl-(2-nitrophenyl)sulfonylamino]methyl]phenyl]-4-phenylbenzamide?
N-[4-[[naphthalen-2-ylmethyl-(2-nitrophenyl)sulfonylamino]methyl]phenyl]-4-phenylbenzamide has a molecular weight of 627.72 g/mol, XLogP of 8.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[naphthalen-2-ylmethyl-(2-nitrophenyl)sulfonylamino]methyl]phenyl]-4-phenylbenzamide is sourced from PubChem (CID 25186772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).