tert-butyl N-[2-[[2-[2-(4-chloroanilino)ethylamino]-3-pyridinyl]-(4-chlorophenyl)sulfonylamino]ethyl]carbamate

C26H31Cl2N5O4S — CID 22452889

IUPACtert-butyl N-[2-[[2-[2-(4-chloroanilino)ethylamino]-3-pyridinyl]-(4-chlorophenyl)sulfonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(c1cccnc1NCCNc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H31Cl2N5O4S/c1-26(2,3)37-25(34)32-17-18-33(38(35,36)22-12-8-20(28)9-13-22)23-5-4-14-30-24(23)31-16-15-29-21-10-6-19(27)7-11-21/h4-14,29H,15-18H2,1-3H3,(H,30,31)(H,32,34)
InChIKeyKKHNRFSNVULWFV-UHFFFAOYSA-N
MW580.54 g/mol
LogP5.63
Rot. Bonds11

About tert-butyl N-[2-[[2-[2-(4-chloroanilino)ethylamino]-3-pyridinyl]-(4-chlorophenyl)sulfonylamino]ethyl]carbamate

tert-butyl N-[2-[[2-[2-(4-chloroanilino)ethylamino]-3-pyridinyl]-(4-chlorophenyl)sulfonylamino]ethyl]carbamate (PubChem CID 22452889) has the molecular formula C26H31Cl2N5O4S and a molecular weight of 580.54 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[2-(4-chloroanilino)ethylamino]-3-pyridinyl]-(4-chlorophenyl)sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[2-(4-chloroanilino)ethylamino]-3-pyridinyl]-(4-chlorophenyl)sulfonylamino]ethyl]carbamate
PubChem CID22452889
Molecular FormulaC26H31Cl2N5O4S
Molecular Weight580.54 g/mol
Exact Mass579.15
IUPAC Nametert-butyl N-[2-[[2-[2-(4-chloroanilino)ethylamino]-3-pyridinyl]-(4-chlorophenyl)sulfonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(c1cccnc1NCCNc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H31Cl2N5O4S/c1-26(2,3)37-25(34)32-17-18-33(38(35,36)22-12-8-20(28)9-13-22)23-5-4-14-30-24(23)31-16-15-29-21-10-6-19(27)7-11-21/h4-14,29H,15-18H2,1-3H3,(H,30,31)(H,32,34)
InChIKeyKKHNRFSNVULWFV-UHFFFAOYSA-N
XLogP5.63
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113070014
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
[1-(4-chlorophenyl)-2-methylpropan-2-yl] N-[1-[[3-[bis[(4-chlorophenyl)sulfonyl]amino]-2-pyridinyl]amino]ethyl]carbamate
CID 139812396
tert-butyl N-[2-[(3-amino-2-pyridinyl)amino]ethyl]-N-(4-chlorophenyl)carbamate
CID 22452892
tert-butyl N-[2-[N-methylsulfonyl-2-(trifluoromethyl)anilino]ethyl]carbamate
CID 113070895
tert-butyl N-[2-(2-ethoxy-N-methylsulfonylanilino)ethyl]carbamate
CID 113070581
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 104695405
tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
CID 19757882
tert-butyl N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]carbamate;N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine
CID 161032765
tert-butyl N-[4-(3-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170489906
tert-butyl N-[3-[(3-methoxy-2-pyridinyl)amino]propyl]carbamate
CID 114518163

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[2-(4-chloroanilino)ethylamino]-3-pyridinyl]-(4-chlorophenyl)sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[2-(4-chloroanilino)ethylamino]-3-pyridinyl]-(4-chlorophenyl)sulfonylamino]ethyl]carbamate (CID 22452889) is tert-butyl N-[2-[[2-[2-(4-chloroanilino)ethylamino]-3-pyridinyl]-(4-chlorophenyl)sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[2-(4-chloroanilino)ethylamino]-3-pyridinyl]-(4-chlorophenyl)sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[2-(4-chloroanilino)ethylamino]-3-pyridinyl]-(4-chlorophenyl)sulfonylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(c1cccnc1NCCNc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[[2-[2-(4-chloroanilino)ethylamino]-3-pyridinyl]-(4-chlorophenyl)sulfonylamino]ethyl]carbamate?
The InChIKey is KKHNRFSNVULWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O4S/c1-26(2,3)37-25(34)32-17-18-33(38(35,36)22-12-8-20(28)9-13-22)23-5-4-14-30-24(23)31-16-15-29-21-10-6-19(27)7-11-21/h4-14,29H,15-18H2,1-3H3,(H,30,31)(H,32,34).
What are the key properties of tert-butyl N-[2-[[2-[2-(4-chloroanilino)ethylamino]-3-pyridinyl]-(4-chlorophenyl)sulfonylamino]ethyl]carbamate?
tert-butyl N-[2-[[2-[2-(4-chloroanilino)ethylamino]-3-pyridinyl]-(4-chlorophenyl)sulfonylamino]ethyl]carbamate has a molecular weight of 580.54 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[2-(4-chloroanilino)ethylamino]-3-pyridinyl]-(4-chlorophenyl)sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 22452889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).