N-[(4-fluorophenyl)methyl]-2-[(4-nitrophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C26H29FN4O5S2 — CID 1031846

IUPACN-[(4-fluorophenyl)methyl]-2-[(4-nitrophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(CCN1CCCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(F)cc1)Cc1cccs1
InChIInChI=1S/C26H29FN4O5S2/c27-22-7-5-21(6-8-22)18-29(19-24-4-3-17-37-24)26(32)20-30(16-15-28-13-1-2-14-28)38(35,36)25-11-9-23(10-12-25)31(33)34/h3-12,17H,1-2,13-16,18-20H2
InChIKeyUEYZCFFOIKSGOX-UHFFFAOYSA-N
MW560.67 g/mol
LogP4.11
Rot. Bonds12

About N-[(4-fluorophenyl)methyl]-2-[(4-nitrophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-[(4-fluorophenyl)methyl]-2-[(4-nitrophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 1031846) has the molecular formula C26H29FN4O5S2 and a molecular weight of 560.67 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(4-nitrophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(4-nitrophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID1031846
Molecular FormulaC26H29FN4O5S2
Molecular Weight560.67 g/mol
Exact Mass560.16
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(4-nitrophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(CCN1CCCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(F)cc1)Cc1cccs1
InChIInChI=1S/C26H29FN4O5S2/c27-22-7-5-21(6-8-22)18-29(19-24-4-3-17-37-24)26(32)20-30(16-15-28-13-1-2-14-28)38(35,36)25-11-9-23(10-12-25)31(33)34/h3-12,17H,1-2,13-16,18-20H2
InChIKeyUEYZCFFOIKSGOX-UHFFFAOYSA-N
XLogP4.11
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 54.11
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4-nitrophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4-nitrophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 1031846) is N-[(4-fluorophenyl)methyl]-2-[(4-nitrophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(4-nitrophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(4-nitrophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is O=C(CN(CCN1CCCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(F)cc1)Cc1cccs1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(4-nitrophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is UEYZCFFOIKSGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5S2/c27-22-7-5-21(6-8-22)18-29(19-24-4-3-17-37-24)26(32)20-30(16-15-28-13-1-2-14-28)38(35,36)25-11-9-23(10-12-25)31(33)34/h3-12,17H,1-2,13-16,18-20H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(4-nitrophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
N-[(4-fluorophenyl)methyl]-2-[(4-nitrophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 560.67 g/mol, XLogP of 4.11, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(4-nitrophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 1031846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).