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

C25H39N3O5S — CID 140524136

IUPAC4-(3-methoxypropylamino)-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCOCCCNc1ccc(C(=O)NC2C3(C)CC[C@H](C3)C2(C)C)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C25H39N3O5S/c1-24(2)19-8-9-25(3,17-19)23(24)27-22(29)18-6-7-20(26-10-5-13-32-4)21(16-18)34(30,31)28-11-14-33-15-12-28/h6-7,16,19,23,26H,5,8-15,17H2,1-4H3,(H,27,29)/t19-,23?,25?/m1/s1
InChIKeyGRPOUGAMYUBSPP-KPSOWUDTSA-N
MW493.67 g/mol
LogP3.10
Rot. Bonds9

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

4-(3-methoxypropylamino)-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (PubChem CID 140524136) has the molecular formula C25H39N3O5S and a molecular weight of 493.67 g/mol. Its IUPAC name is 4-(3-methoxypropylamino)-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.

Molecular Properties

Compound Name4-(3-methoxypropylamino)-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
PubChem CID140524136
Molecular FormulaC25H39N3O5S
Molecular Weight493.67 g/mol
Exact Mass493.26
IUPAC Name4-(3-methoxypropylamino)-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCOCCCNc1ccc(C(=O)NC2C3(C)CC[C@H](C3)C2(C)C)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C25H39N3O5S/c1-24(2)19-8-9-25(3,17-19)23(24)27-22(29)18-6-7-20(26-10-5-13-32-4)21(16-18)34(30,31)28-11-14-33-15-12-28/h6-7,16,19,23,26H,5,8-15,17H2,1-4H3,(H,27,29)/t19-,23?,25?/m1/s1
InChIKeyGRPOUGAMYUBSPP-KPSOWUDTSA-N
XLogP3.10
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 140524112
4-amino-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 140524144
4-(dimethylamino)-3-morpholin-4-ylsulfonyl-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 68850320
3-(azetidin-1-ylsulfonyl)-4-(methylamino)-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 70995746
4-(3-methoxypropyl)-3-morpholin-4-ylsulfonyl-N'-[2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl]benzohydrazide
CID 163779739
3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 58624433
methyl 2-[4-[2-methyl-5-[[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]sulfonylpiperazin-1-yl]acetate
CID 71153949
2,4-dimethyl-5-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 140502429
4-methyl-3-piperazin-1-ylsulfonyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 11582509
4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 71153977
3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 140524130
3-(3-hydroxypiperidin-1-yl)sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 140524132

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylamino)-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The IUPAC name of 4-(3-methoxypropylamino)-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (CID 140524136) is 4-(3-methoxypropylamino)-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.
What is the SMILES notation for 4-(3-methoxypropylamino)-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The canonical SMILES for 4-(3-methoxypropylamino)-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is COCCCNc1ccc(C(=O)NC2C3(C)CC[C@H](C3)C2(C)C)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-(3-methoxypropylamino)-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The InChIKey is GRPOUGAMYUBSPP-KPSOWUDTSA-N. The full InChI is InChI=1S/C25H39N3O5S/c1-24(2)19-8-9-25(3,17-19)23(24)27-22(29)18-6-7-20(26-10-5-13-32-4)21(16-18)34(30,31)28-11-14-33-15-12-28/h6-7,16,19,23,26H,5,8-15,17H2,1-4H3,(H,27,29)/t19-,23?,25?/m1/s1.
What are the key properties of 4-(3-methoxypropylamino)-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
4-(3-methoxypropylamino)-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide has a molecular weight of 493.67 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylamino)-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is sourced from PubChem (CID 140524136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).