N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline

C17H20N4O5S2 — CID 96514639

IUPACN-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N[C@H](c1nccs1)C1CC1
InChIInChI=1S/C17H20N4O5S2/c22-21(23)15-11-13(28(24,25)20-6-8-26-9-7-20)3-4-14(15)19-16(12-1-2-12)17-18-5-10-27-17/h3-5,10-12,16,19H,1-2,6-9H2/t16-/m0/s1
InChIKeyZTYCMDOKNBJLLA-INIZCTEOSA-N
MW424.50 g/mol
LogP2.64
Rot. Bonds7

About N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 96514639) has the molecular formula C17H20N4O5S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID96514639
Molecular FormulaC17H20N4O5S2
Molecular Weight424.50 g/mol
Exact Mass424.09
IUPAC NameN-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N[C@H](c1nccs1)C1CC1
InChIInChI=1S/C17H20N4O5S2/c22-21(23)15-11-13(28(24,25)20-6-8-26-9-7-20)3-4-14(15)19-16(12-1-2-12)17-18-5-10-27-17/h3-5,10-12,16,19H,1-2,6-9H2/t16-/m0/s1
InChIKeyZTYCMDOKNBJLLA-INIZCTEOSA-N
XLogP2.64
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.64
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

N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 41024306
(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
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 98398128
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
4-morpholin-4-ylsulfonyl-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 9279987
4-morpholin-4-ylsulfonyl-2-nitro-N-(thiophen-2-ylmethylideneamino)aniline
CID 5098433
N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300
4-morpholin-4-ylsulfonyl-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 9187073
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4789989

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 96514639) is N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N[C@H](c1nccs1)C1CC1.
What is the InChIKey of N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is ZTYCMDOKNBJLLA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20N4O5S2/c22-21(23)15-11-13(28(24,25)20-6-8-26-9-7-20)3-4-14(15)19-16(12-1-2-12)17-18-5-10-27-17/h3-5,10-12,16,19H,1-2,6-9H2/t16-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 424.50 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 96514639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).