N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline

C17H23N5O5S — CID 51726770

IUPACN-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESC[C@@H](CNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])Cn1cccn1
InChIInChI=1S/C17H23N5O5S/c1-14(13-20-6-2-5-19-20)12-18-16-4-3-15(11-17(16)22(23)24)28(25,26)21-7-9-27-10-8-21/h2-6,11,14,18H,7-10,12-13H2,1H3/t14-/m0/s1
InChIKeyJCSMDNRJBNOFEW-AWEZNQCLSA-N
MW409.47 g/mol
LogP1.56
Rot. Bonds8

About N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 51726770) has the molecular formula C17H23N5O5S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID51726770
Molecular FormulaC17H23N5O5S
Molecular Weight409.47 g/mol
Exact Mass409.14
IUPAC NameN-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESC[C@@H](CNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])Cn1cccn1
InChIInChI=1S/C17H23N5O5S/c1-14(13-20-6-2-5-19-20)12-18-16-4-3-15(11-17(16)22(23)24)28(25,26)21-7-9-27-10-8-21/h2-6,11,14,18H,7-10,12-13H2,1H3/t14-/m0/s1
InChIKeyJCSMDNRJBNOFEW-AWEZNQCLSA-N
XLogP1.56
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
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CID 4845767
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
4-morpholin-4-ylsulfonyl-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 9279987
(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329270
(2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 31659185
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300
N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9060765
4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline
CID 46683945
N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 3986579

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 51726770) is N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline is C[C@@H](CNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])Cn1cccn1.
What is the InChIKey of N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is JCSMDNRJBNOFEW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N5O5S/c1-14(13-20-6-2-5-19-20)12-18-16-4-3-15(11-17(16)22(23)24)28(25,26)21-7-9-27-10-8-21/h2-6,11,14,18H,7-10,12-13H2,1H3/t14-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 409.47 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 51726770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).