[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylsulfonyl-5-nitrophenyl)methanone

C17H23N3O5S — CID 119625367

IUPAC[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylsulfonyl-5-nitrophenyl)methanone
SMILESCS(=O)(=O)c1cc(C(=O)N2CCC(NCC3CC3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5S/c1-26(24,25)16-9-13(8-15(10-16)20(22)23)17(21)19-6-4-14(5-7-19)18-11-12-2-3-12/h8-10,12,14,18H,2-7,11H2,1H3
InChIKeyCMHRYVUVUDIORG-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.60
Rot. Bonds6

About [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylsulfonyl-5-nitrophenyl)methanone

[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylsulfonyl-5-nitrophenyl)methanone (PubChem CID 119625367) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylsulfonyl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylsulfonyl-5-nitrophenyl)methanone
PubChem CID119625367
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylsulfonyl-5-nitrophenyl)methanone
SMILESCS(=O)(=O)c1cc(C(=O)N2CCC(NCC3CC3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5S/c1-26(24,25)16-9-13(8-15(10-16)20(22)23)17(21)19-6-4-14(5-7-19)18-11-12-2-3-12/h8-10,12,14,18H,2-7,11H2,1H3
InChIKeyCMHRYVUVUDIORG-UHFFFAOYSA-N
XLogP1.60
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119625194
3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide
CID 65388778
N-cyclopropyl-3-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 119622166
[1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate
CID 76732378
(4-bromo-3,5-dimethoxyphenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119621609
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
[(3S)-1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate;sulfane
CID 158143315
[4-(cyclopropylmethylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 81485588
[4-(ethylamino)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 60819092
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylsulfonyl-5-nitrophenyl)methanone
CID 47856967
N-(cyclopropylmethyl)-3-methylsulfonyl-5-nitro-N-propylbenzamide
CID 47852057
(2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride
CID 119473578

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylsulfonyl-5-nitrophenyl)methanone?
The IUPAC name of [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylsulfonyl-5-nitrophenyl)methanone (CID 119625367) is [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylsulfonyl-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylsulfonyl-5-nitrophenyl)methanone?
The canonical SMILES for [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylsulfonyl-5-nitrophenyl)methanone is CS(=O)(=O)c1cc(C(=O)N2CCC(NCC3CC3)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylsulfonyl-5-nitrophenyl)methanone?
The InChIKey is CMHRYVUVUDIORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-26(24,25)16-9-13(8-15(10-16)20(22)23)17(21)19-6-4-14(5-7-19)18-11-12-2-3-12/h8-10,12,14,18H,2-7,11H2,1H3.
What are the key properties of [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylsulfonyl-5-nitrophenyl)methanone?
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylsulfonyl-5-nitrophenyl)methanone has a molecular weight of 381.45 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylsulfonyl-5-nitrophenyl)methanone is sourced from PubChem (CID 119625367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).