tert-butyl (1S,2R,3R)-1-[[5-(5-chloro-2-pyridinyl)-4-nitrothiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate

C24H24ClN3O6S2 — CID 52951584

IUPACtert-butyl (1S,2R,3R)-1-[[5-(5-chloro-2-pyridinyl)-4-nitrothiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate
SMILESC[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc([N+](=O)[O-])c(-c2ccc(Cl)cn2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H24ClN3O6S2/c1-14-20(15-8-6-5-7-9-15)24(14,22(29)34-23(2,3)4)27-36(32,33)19-12-18(28(30)31)21(35-19)17-11-10-16(25)13-26-17/h5-14,20,27H,1-4H3/t14-,20-,24+/m1/s1
InChIKeyGOZHNNPTPVLTFQ-UCWRBECXSA-N
MW550.06 g/mol
LogP5.16
Rot. Bonds7

About tert-butyl (1S,2R,3R)-1-[[5-(5-chloro-2-pyridinyl)-4-nitrothiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate

tert-butyl (1S,2R,3R)-1-[[5-(5-chloro-2-pyridinyl)-4-nitrothiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate (PubChem CID 52951584) has the molecular formula C24H24ClN3O6S2 and a molecular weight of 550.06 g/mol. Its IUPAC name is tert-butyl (1S,2R,3R)-1-[[5-(5-chloro-2-pyridinyl)-4-nitrothiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3R)-1-[[5-(5-chloro-2-pyridinyl)-4-nitrothiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate
PubChem CID52951584
Molecular FormulaC24H24ClN3O6S2
Molecular Weight550.06 g/mol
Exact Mass549.08
IUPAC Nametert-butyl (1S,2R,3R)-1-[[5-(5-chloro-2-pyridinyl)-4-nitrothiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate
SMILESC[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc([N+](=O)[O-])c(-c2ccc(Cl)cn2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H24ClN3O6S2/c1-14-20(15-8-6-5-7-9-15)24(14,22(29)34-23(2,3)4)27-36(32,33)19-12-18(28(30)31)21(35-19)17-11-10-16(25)13-26-17/h5-14,20,27H,1-4H3/t14-,20-,24+/m1/s1
InChIKeyGOZHNNPTPVLTFQ-UCWRBECXSA-N
XLogP5.16
TPSA128.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.06
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 tert-butyl (1S,2R,3R)-1-[[5-(5-chloro-2-pyridinyl)-4-nitrothiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3R)-1-[[5-(5-chloro-2-pyridinyl)-4-nitrothiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate (CID 52951584) is tert-butyl (1S,2R,3R)-1-[[5-(5-chloro-2-pyridinyl)-4-nitrothiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3R)-1-[[5-(5-chloro-2-pyridinyl)-4-nitrothiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3R)-1-[[5-(5-chloro-2-pyridinyl)-4-nitrothiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate is C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc([N+](=O)[O-])c(-c2ccc(Cl)cn2)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2R,3R)-1-[[5-(5-chloro-2-pyridinyl)-4-nitrothiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate?
The InChIKey is GOZHNNPTPVLTFQ-UCWRBECXSA-N. The full InChI is InChI=1S/C24H24ClN3O6S2/c1-14-20(15-8-6-5-7-9-15)24(14,22(29)34-23(2,3)4)27-36(32,33)19-12-18(28(30)31)21(35-19)17-11-10-16(25)13-26-17/h5-14,20,27H,1-4H3/t14-,20-,24+/m1/s1.
What are the key properties of tert-butyl (1S,2R,3R)-1-[[5-(5-chloro-2-pyridinyl)-4-nitrothiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate?
tert-butyl (1S,2R,3R)-1-[[5-(5-chloro-2-pyridinyl)-4-nitrothiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate has a molecular weight of 550.06 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,3R)-1-[[5-(5-chloro-2-pyridinyl)-4-nitrothiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 52951584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).