N-(4-methylphenyl)sulfonyl-4-nitro-N-[2-[2-[(E)-3-phenylbut-2-en-2-yl]cyclopropyl]ethyl]benzamide

C29H30N2O5S — CID 170457513

IUPACN-(4-methylphenyl)sulfonyl-4-nitro-N-[2-[2-[(E)-3-phenylbut-2-en-2-yl]cyclopropyl]ethyl]benzamide
SMILESC/C(=C(/C)C1CC1CCN(C(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C29H30N2O5S/c1-20-9-15-27(16-10-20)37(35,36)30(29(32)24-11-13-26(14-12-24)31(33)34)18-17-25-19-28(25)22(3)21(2)23-7-5-4-6-8-23/h4-16,25,28H,17-19H2,1-3H3/b22-21+
InChIKeyOJDTXPKXXFEIAJ-QURGRASLSA-N
MW518.64 g/mol
LogP6.25
Rot. Bonds9

About N-(4-methylphenyl)sulfonyl-4-nitro-N-[2-[2-[(E)-3-phenylbut-2-en-2-yl]cyclopropyl]ethyl]benzamide

N-(4-methylphenyl)sulfonyl-4-nitro-N-[2-[2-[(E)-3-phenylbut-2-en-2-yl]cyclopropyl]ethyl]benzamide (PubChem CID 170457513) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfonyl-4-nitro-N-[2-[2-[(E)-3-phenylbut-2-en-2-yl]cyclopropyl]ethyl]benzamide.

Molecular Properties

Compound NameN-(4-methylphenyl)sulfonyl-4-nitro-N-[2-[2-[(E)-3-phenylbut-2-en-2-yl]cyclopropyl]ethyl]benzamide
PubChem CID170457513
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC NameN-(4-methylphenyl)sulfonyl-4-nitro-N-[2-[2-[(E)-3-phenylbut-2-en-2-yl]cyclopropyl]ethyl]benzamide
SMILESC/C(=C(/C)C1CC1CCN(C(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C29H30N2O5S/c1-20-9-15-27(16-10-20)37(35,36)30(29(32)24-11-13-26(14-12-24)31(33)34)18-17-25-19-28(25)22(3)21(2)23-7-5-4-6-8-23/h4-16,25,28H,17-19H2,1-3H3/b22-21+
InChIKeyOJDTXPKXXFEIAJ-QURGRASLSA-N
XLogP6.25
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 56.25
H-Bond Donors ≤ 50
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-methylphenyl)sulfonyl-4-nitro-N-[2-[2-[(E)-3-phenylbut-2-en-2-yl]cyclopropyl]ethyl]benzamide?
The IUPAC name of N-(4-methylphenyl)sulfonyl-4-nitro-N-[2-[2-[(E)-3-phenylbut-2-en-2-yl]cyclopropyl]ethyl]benzamide (CID 170457513) is N-(4-methylphenyl)sulfonyl-4-nitro-N-[2-[2-[(E)-3-phenylbut-2-en-2-yl]cyclopropyl]ethyl]benzamide.
What is the SMILES notation for N-(4-methylphenyl)sulfonyl-4-nitro-N-[2-[2-[(E)-3-phenylbut-2-en-2-yl]cyclopropyl]ethyl]benzamide?
The canonical SMILES for N-(4-methylphenyl)sulfonyl-4-nitro-N-[2-[2-[(E)-3-phenylbut-2-en-2-yl]cyclopropyl]ethyl]benzamide is C/C(=C(/C)C1CC1CCN(C(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-(4-methylphenyl)sulfonyl-4-nitro-N-[2-[2-[(E)-3-phenylbut-2-en-2-yl]cyclopropyl]ethyl]benzamide?
The InChIKey is OJDTXPKXXFEIAJ-QURGRASLSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-20-9-15-27(16-10-20)37(35,36)30(29(32)24-11-13-26(14-12-24)31(33)34)18-17-25-19-28(25)22(3)21(2)23-7-5-4-6-8-23/h4-16,25,28H,17-19H2,1-3H3/b22-21+.
What are the key properties of N-(4-methylphenyl)sulfonyl-4-nitro-N-[2-[2-[(E)-3-phenylbut-2-en-2-yl]cyclopropyl]ethyl]benzamide?
N-(4-methylphenyl)sulfonyl-4-nitro-N-[2-[2-[(E)-3-phenylbut-2-en-2-yl]cyclopropyl]ethyl]benzamide has a molecular weight of 518.64 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)sulfonyl-4-nitro-N-[2-[2-[(E)-3-phenylbut-2-en-2-yl]cyclopropyl]ethyl]benzamide is sourced from PubChem (CID 170457513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).