N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide

C33H34N4O5S2 — CID 22730785

IUPACN-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide
SMILESCCc1nc2cc(-c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC56CC7CC(CC(C7)C5)C6)c([N+](=O)[O-])c4)cc3)ccc2s1
InChIInChI=1S/C33H34N4O5S2/c1-2-31-35-28-14-25(7-10-30(28)43-31)23-3-5-24(6-4-23)32(38)36-44(41,42)26-8-9-27(29(15-26)37(39)40)34-19-33-16-20-11-21(17-33)13-22(12-20)18-33/h3-10,14-15,20-22,34H,2,11-13,16-19H2,1H3,(H,36,38)
InChIKeyFDJOVIUOHARFQL-UHFFFAOYSA-N
MW630.79 g/mol
LogP7.18
Rot. Bonds9

About N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide

N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide (PubChem CID 22730785) has the molecular formula C33H34N4O5S2 and a molecular weight of 630.79 g/mol. Its IUPAC name is N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide
PubChem CID22730785
Molecular FormulaC33H34N4O5S2
Molecular Weight630.79 g/mol
Exact Mass630.20
IUPAC NameN-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide
SMILESCCc1nc2cc(-c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC56CC7CC(CC(C7)C5)C6)c([N+](=O)[O-])c4)cc3)ccc2s1
InChIInChI=1S/C33H34N4O5S2/c1-2-31-35-28-14-25(7-10-30(28)43-31)23-3-5-24(6-4-23)32(38)36-44(41,42)26-8-9-27(29(15-26)37(39)40)34-19-33-16-20-11-21(17-33)13-22(12-20)18-33/h3-10,14-15,20-22,34H,2,11-13,16-19H2,1H3,(H,36,38)
InChIKeyFDJOVIUOHARFQL-UHFFFAOYSA-N
XLogP7.18
TPSA131.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 57.18
H-Bond Donors ≤ 52
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-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide
CID 22730781
4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide
CID 22730690
4-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzothiazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730346
N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline
CID 7410311
4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 22730485
N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730610
N-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide
CID 26910705
N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride
CID 175757479
4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22729987
4-(hydroxymethyl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 135255305
4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide
CID 22730080
4-[4-(1-adamantylmethyl)piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-2-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 118588264

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide?
The IUPAC name of N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide (CID 22730785) is N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide.
What is the SMILES notation for N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide?
The canonical SMILES for N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide is CCc1nc2cc(-c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC56CC7CC(CC(C7)C5)C6)c([N+](=O)[O-])c4)cc3)ccc2s1.
What is the InChIKey of N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide?
The InChIKey is FDJOVIUOHARFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O5S2/c1-2-31-35-28-14-25(7-10-30(28)43-31)23-3-5-24(6-4-23)32(38)36-44(41,42)26-8-9-27(29(15-26)37(39)40)34-19-33-16-20-11-21(17-33)13-22(12-20)18-33/h3-10,14-15,20-22,34H,2,11-13,16-19H2,1H3,(H,36,38).
What are the key properties of N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide?
N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide has a molecular weight of 630.79 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide is sourced from PubChem (CID 22730785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).