4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide

C25H40N4O4S — CID 140524112

IUPAC4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCN(C)CCNc1ccc(C(=O)NC2C3(C)CC[C@H](C3)C2(C)C)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C25H40N4O4S/c1-24(2)19-8-9-25(3,17-19)23(24)27-22(30)18-6-7-20(26-10-11-28(4)5)21(16-18)34(31,32)29-12-14-33-15-13-29/h6-7,16,19,23,26H,8-15,17H2,1-5H3,(H,27,30)/t19-,23?,25?/m1/s1
InChIKeyHALOAIRRFRJFMC-KPSOWUDTSA-N
MW492.69 g/mol
LogP2.63
Rot. Bonds8

About 4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide

4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (PubChem CID 140524112) has the molecular formula C25H40N4O4S and a molecular weight of 492.69 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
PubChem CID140524112
Molecular FormulaC25H40N4O4S
Molecular Weight492.69 g/mol
Exact Mass492.28
IUPAC Name4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCN(C)CCNc1ccc(C(=O)NC2C3(C)CC[C@H](C3)C2(C)C)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C25H40N4O4S/c1-24(2)19-8-9-25(3,17-19)23(24)27-22(30)18-6-7-20(26-10-11-28(4)5)21(16-18)34(31,32)29-12-14-33-15-13-29/h6-7,16,19,23,26H,8-15,17H2,1-5H3,(H,27,30)/t19-,23?,25?/m1/s1
InChIKeyHALOAIRRFRJFMC-KPSOWUDTSA-N
XLogP2.63
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The IUPAC name of 4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (CID 140524112) is 4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The canonical SMILES for 4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is CN(C)CCNc1ccc(C(=O)NC2C3(C)CC[C@H](C3)C2(C)C)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The InChIKey is HALOAIRRFRJFMC-KPSOWUDTSA-N. The full InChI is InChI=1S/C25H40N4O4S/c1-24(2)19-8-9-25(3,17-19)23(24)27-22(30)18-6-7-20(26-10-11-28(4)5)21(16-18)34(31,32)29-12-14-33-15-13-29/h6-7,16,19,23,26H,8-15,17H2,1-5H3,(H,27,30)/t19-,23?,25?/m1/s1.
What are the key properties of 4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide has a molecular weight of 492.69 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is sourced from PubChem (CID 140524112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).