4-(3-methoxypropyl)-3-morpholin-4-ylsulfonyl-N'-[2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl]benzohydrazide

C27H43N3O5S — CID 163779739

IUPAC4-(3-methoxypropyl)-3-morpholin-4-ylsulfonyl-N'-[2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl]benzohydrazide
SMILESCOCCCc1ccc(C(=O)NNCCC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C27H43N3O5S/c1-26(2)22-9-11-27(3,19-22)24(26)10-12-28-29-25(31)21-8-7-20(6-5-15-34-4)23(18-21)36(32,33)30-13-16-35-17-14-30/h7-8,18,22,24,28H,5-6,9-17,19H2,1-4H3,(H,29,31)/t22-,24?,27+/m1/s1
InChIKeyMNPVPHBBQWFEBW-BPMXUHRXSA-N
MW521.72 g/mol
LogP3.37
Rot. Bonds11

About 4-(3-methoxypropyl)-3-morpholin-4-ylsulfonyl-N'-[2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl]benzohydrazide

4-(3-methoxypropyl)-3-morpholin-4-ylsulfonyl-N'-[2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl]benzohydrazide (PubChem CID 163779739) has the molecular formula C27H43N3O5S and a molecular weight of 521.72 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-3-morpholin-4-ylsulfonyl-N'-[2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl]benzohydrazide.

Molecular Properties

Compound Name4-(3-methoxypropyl)-3-morpholin-4-ylsulfonyl-N'-[2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl]benzohydrazide
PubChem CID163779739
Molecular FormulaC27H43N3O5S
Molecular Weight521.72 g/mol
Exact Mass521.29
IUPAC Name4-(3-methoxypropyl)-3-morpholin-4-ylsulfonyl-N'-[2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl]benzohydrazide
SMILESCOCCCc1ccc(C(=O)NNCCC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C27H43N3O5S/c1-26(2)22-9-11-27(3,19-22)24(26)10-12-28-29-25(31)21-8-7-20(6-5-15-34-4)23(18-21)36(32,33)30-13-16-35-17-14-30/h7-8,18,22,24,28H,5-6,9-17,19H2,1-4H3,(H,29,31)/t22-,24?,27+/m1/s1
InChIKeyMNPVPHBBQWFEBW-BPMXUHRXSA-N
XLogP3.37
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.72
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxypropylamino)-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 140524136
4-amino-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 140524144
4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 140524112
4-(dimethylamino)-3-morpholin-4-ylsulfonyl-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 68850320
2,4-dimethyl-5-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 140502429
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
3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 58624433
4-methoxy-N-(2-methoxyethyl)-3-morpholin-4-ylsulfonylbenzamide
CID 18892275
3-(azetidin-1-ylsulfonyl)-4-(methylamino)-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 70995746
methyl 4-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 30839746
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-3-morpholin-4-ylsulfonyl-N'-[2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl]benzohydrazide?
The IUPAC name of 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) is 4-(3-methoxypropyl)-3-morpholin-4-ylsulfonyl-N'-[2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl]benzohydrazide.
What is the SMILES notation for 4-(3-methoxypropyl)-3-morpholin-4-ylsulfonyl-N'-[2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl]benzohydrazide?
The canonical SMILES for 4-(3-methoxypropyl)-3-morpholin-4-ylsulfonyl-N'-[2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl]benzohydrazide is COCCCc1ccc(C(=O)NNCCC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-(3-methoxypropyl)-3-morpholin-4-ylsulfonyl-N'-[2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl]benzohydrazide?
The InChIKey is MNPVPHBBQWFEBW-BPMXUHRXSA-N. The full InChI is InChI=1S/C27H43N3O5S/c1-26(2)22-9-11-27(3,19-22)24(26)10-12-28-29-25(31)21-8-7-20(6-5-15-34-4)23(18-21)36(32,33)30-13-16-35-17-14-30/h7-8,18,22,24,28H,5-6,9-17,19H2,1-4H3,(H,29,31)/t22-,24?,27+/m1/s1.
What are the key properties of 4-(3-methoxypropyl)-3-morpholin-4-ylsulfonyl-N'-[2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl]benzohydrazide?
4-(3-methoxypropyl)-3-morpholin-4-ylsulfonyl-N'-[2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl]benzohydrazide has a molecular weight of 521.72 g/mol, XLogP of 3.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-3-morpholin-4-ylsulfonyl-N'-[2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl]benzohydrazide is sourced from PubChem (CID 163779739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).